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]

C73H85ClF4N6O2 — CID 158901620

IUPAC1'-[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]
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3cccnc32)CC1.Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1.Fc1ccc(C(CCCN2CCC3(CCc4cccnc43)CC2)c2ccc(F)cc2)cc1.c1cnc2c(c1)CCC21CCNCC1
InChIInChI=1S/C28H30F2N2.C17H24N2O2.C16H15ClF2.C12H16N2/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/h1,3,5-12,17,26H,2,4,13-16,18-20H2;4-5,10H,6-9,11-12H2,1-3H3;3-10,16H,1-2,11H2;1-2,7,13H,3-6,8-9H2
InChIKeyJFNDTGXUFCNGRD-UHFFFAOYSA-N
MW1189.97 g/mol
LogP16.31
Rot. Bonds11

About 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]

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] (PubChem CID 158901620) has the molecular formula C73H85ClF4N6O2 and a molecular weight of 1189.97 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name1'-[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]
PubChem CID158901620
Molecular FormulaC73H85ClF4N6O2
Molecular Weight1189.97 g/mol
Exact Mass1188.64
IUPAC Name1'-[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]
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3cccnc32)CC1.Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1.Fc1ccc(C(CCCN2CCC3(CCc4cccnc43)CC2)c2ccc(F)cc2)cc1.c1cnc2c(c1)CCC21CCNCC1
InChIInChI=1S/C28H30F2N2.C17H24N2O2.C16H15ClF2.C12H16N2/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/h1,3,5-12,17,26H,2,4,13-16,18-20H2;4-5,10H,6-9,11-12H2,1-3H3;3-10,16H,1-2,11H2;1-2,7,13H,3-6,8-9H2
InChIKeyJFNDTGXUFCNGRD-UHFFFAOYSA-N
XLogP16.31
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.97
LogP ≤ 516.31
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[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] with MolForge

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Related Compounds

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
tert-butyl 4-[(Z)-3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-enyl]piperazine-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;methane;4-[(Z)-3-piperazin-1-ylprop-1-enyl]-9H-indeno[2,1-b]pyridine;hydrochloride
CID 159524073
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
tert-butyl 4-[(Z)-3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-enyl]piperazine-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;4-[(Z)-3-piperazin-1-ylprop-1-enyl]-9H-indeno[2,1-b]pyridine;hydrochloride
CID 160716532

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CC(C)(C)OC(=O)N1CCC2(CCc3cccnc32)CC1.Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1.Fc1ccc(C(CCCN2CCC3(CCc4cccnc43)CC2)c2ccc(F)cc2)cc1.c1cnc2c(c1)CCC21CCNCC1.
What is the InChIKey of 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]?
The InChIKey is JFNDTGXUFCNGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2.C17H24N2O2.C16H15ClF2.C12H16N2/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/h1,3,5-12,17,26H,2,4,13-16,18-20H2;4-5,10H,6-9,11-12H2,1-3H3;3-10,16H,1-2,11H2;1-2,7,13H,3-6,8-9H2.
What are the key properties of 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]?
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] has a molecular weight of 1189.97 g/mol, XLogP of 16.31, 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[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] is sourced from PubChem (CID 158901620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).