1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine]

C73H79ClF4N6O2 — CID 159840853

IUPAC1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine]
SMILESC1=CC2(CCNCC2)c2ncccc21.CC(C)(C)OC(=O)N1CCC2(C=Cc3cccnc32)CC1.Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1.Fc1ccc(C(CCCN2CCC3(C=Cc4cccnc43)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H28F2N2.C17H22N2O2.C16H15ClF2.C12H14N2/c29-24-9-5-21(6-10-24)26(22-7-11-25(30)12-8-22)4-2-18-32-19-15-28(16-20-32)14-13-23-3-1-17-31-27(23)28;1-16(2,3)21-15(20)19-11-8-17(9-12-19)7-6-13-5-4-10-18-14(13)17;17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13;1-2-10-3-4-12(11(10)14-7-1)5-8-13-9-6-12/h1,3,5-14,17,26H,2,4,15-16,18-20H2;4-7,10H,8-9,11-12H2,1-3H3;3-10,16H,1-2,11H2;1-4,7,13H,5-6,8-9H2
InChIKeyNOQRZFVGITYOLQ-UHFFFAOYSA-N
MW1183.92 g/mol
LogP16.55
Rot. Bonds11

About 1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine]

1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine] (PubChem CID 159840853) has the molecular formula C73H79ClF4N6O2 and a molecular weight of 1183.92 g/mol. Its IUPAC name is 1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine].

Molecular Properties

Compound Name1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine]
PubChem CID159840853
Molecular FormulaC73H79ClF4N6O2
Molecular Weight1183.92 g/mol
Exact Mass1182.59
IUPAC Name1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine]
SMILESC1=CC2(CCNCC2)c2ncccc21.CC(C)(C)OC(=O)N1CCC2(C=Cc3cccnc32)CC1.Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1.Fc1ccc(C(CCCN2CCC3(C=Cc4cccnc43)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H28F2N2.C17H22N2O2.C16H15ClF2.C12H14N2/c29-24-9-5-21(6-10-24)26(22-7-11-25(30)12-8-22)4-2-18-32-19-15-28(16-20-32)14-13-23-3-1-17-31-27(23)28;1-16(2,3)21-15(20)19-11-8-17(9-12-19)7-6-13-5-4-10-18-14(13)17;17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13;1-2-10-3-4-12(11(10)14-7-1)5-8-13-9-6-12/h1,3,5-14,17,26H,2,4,15-16,18-20H2;4-7,10H,8-9,11-12H2,1-3H3;3-10,16H,1-2,11H2;1-4,7,13H,5-6,8-9H2
InChIKeyNOQRZFVGITYOLQ-UHFFFAOYSA-N
XLogP16.55
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.92
LogP ≤ 516.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine] with MolForge

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Related Compounds

tert-butyl (3R)-4-tert-butyl-3-(4-fluorophenyl)piperazine-1-carboxylate;(2R)-1-tert-butyl-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazine;(2R)-1-tert-butyl-2-(4-fluorophenyl)-4-methylpiperazine;(2R)-1-tert-butyl-2-(4-fluorophenyl)piperazine;(2R)-1-tert-butyl-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazine;(2R,4S)-2-(4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine;3-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]pyridine;4-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]pyridine
CID 157446225
tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate
CID 171849792
tert-butyl 4-[[[(4-fluorophenyl)-pyridin-2-ylmethyl]-methylamino]methyl]piperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;2-[chloro-(4-fluorophenyl)methyl]pyridine;1-(4-fluorophenyl)-N-methyl-N-(piperidin-4-ylmethyl)-1-pyridin-2-ylmethanamine;methanol
CID 157568451
acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 158556643
tert-butyl 4-(6-fluoroquinolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-fluoroquinolin-4-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-6-fluoroquinoline;6-fluoro-4-piperidin-4-ylquinoline
CID 158664413
bis(N-benzyl-N-methylbutan-1-amine);1-benzyl-4-methylpiperidine;1-benzyl-4-propylpiperazine;tert-butyl N-(2,2-dimethylpropyl)carbamate;tert-butyl N-(2-methylpropyl)carbamate;N-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine;N-methylbutan-1-amine;N-methyl-N-(2-phenylethyl)butan-1-amine;4-methylpiperidine;N-methyl-N-(2-pyridin-2-ylethyl)butan-1-amine;N-methyl-N-(2-pyridin-4-ylethyl)butan-1-amine;N-methyl-N-(pyridin-3-ylmethyl)butan-1-amine;1-propylpiperazine
CID 158765102
1'-[4,4-Bis(4-fluorophenyl)butyl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]
CID 158901620
tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine
CID 158969062
Tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride
CID 159073830
Tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;1-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine
CID 160053585
tert-butyl 4-[[[(4-fluorophenyl)-pyridin-2-ylmethyl]amino]methyl]-4-methylpiperidine-1-carboxylate;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;methanol
CID 160343452
Tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride
CID 160668835

Frequently Asked Questions

What is the IUPAC name of 1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine]?
The IUPAC name of 1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine] (CID 159840853) is 1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine].
What is the SMILES notation for 1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine]?
The canonical SMILES for 1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine] is C1=CC2(CCNCC2)c2ncccc21.CC(C)(C)OC(=O)N1CCC2(C=Cc3cccnc32)CC1.Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1.Fc1ccc(C(CCCN2CCC3(C=Cc4cccnc43)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine]?
The InChIKey is NOQRZFVGITYOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2.C17H22N2O2.C16H15ClF2.C12H14N2/c29-24-9-5-21(6-10-24)26(22-7-11-25(30)12-8-22)4-2-18-32-19-15-28(16-20-32)14-13-23-3-1-17-31-27(23)28;1-16(2,3)21-15(20)19-11-8-17(9-12-19)7-6-13-5-4-10-18-14(13)17;17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13;1-2-10-3-4-12(11(10)14-7-1)5-8-13-9-6-12/h1,3,5-14,17,26H,2,4,15-16,18-20H2;4-7,10H,8-9,11-12H2,1-3H3;3-10,16H,1-2,11H2;1-4,7,13H,5-6,8-9H2.
What are the key properties of 1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine]?
1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine] has a molecular weight of 1183.92 g/mol, XLogP of 16.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4,4-bis(4-fluorophenyl)butyl]spiro[cyclopenta[b]pyridine-7,4'-piperidine];tert-butyl spiro[cyclopenta[b]pyridine-7,4'-piperidine]-1'-carboxylate;1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene;spiro[cyclopenta[b]pyridine-7,4'-piperidine] is sourced from PubChem (CID 159840853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).