N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide

C28H32ClF2N3O4 — CID 138627046

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)C3CCC(c4ccc(F)cc4)CN3)(CC1)CC2O
InChIInChI=1S/C28H32ClF2N3O4/c29-21-7-6-20(13-22(21)31)38-16-25(36)33-28-11-9-27(10-12-28,14-24(28)35)34-26(37)23-8-3-18(15-32-23)17-1-4-19(30)5-2-17/h1-2,4-7,13,18,23-24,32,35H,3,8-12,14-16H2,(H,33,36)(H,34,37)
InChIKeyFVHUQPCGUSBQPD-UHFFFAOYSA-N
MW548.03 g/mol
LogP3.58
Rot. Bonds7

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide (PubChem CID 138627046) has the molecular formula C28H32ClF2N3O4 and a molecular weight of 548.03 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide
PubChem CID138627046
Molecular FormulaC28H32ClF2N3O4
Molecular Weight548.03 g/mol
Exact Mass547.20
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)C3CCC(c4ccc(F)cc4)CN3)(CC1)CC2O
InChIInChI=1S/C28H32ClF2N3O4/c29-21-7-6-20(13-22(21)31)38-16-25(36)33-28-11-9-27(10-12-28,14-24(28)35)34-26(37)23-8-3-18(15-32-23)17-1-4-19(30)5-2-17/h1-2,4-7,13,18,23-24,32,35H,3,8-12,14-16H2,(H,33,36)(H,34,37)
InChIKeyFVHUQPCGUSBQPD-UHFFFAOYSA-N
XLogP3.58
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.03
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,5-oxadiazolidine-3-carboxamide
CID 138627006
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide
CID 142586379
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-phenylpiperidine-2-carboxamide
CID 138626630
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-fluoropiperidine-2-carboxamide
CID 138626964
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]acetamide
CID 142585670

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide (CID 138627046) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)C3CCC(c4ccc(F)cc4)CN3)(CC1)CC2O.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide?
The InChIKey is FVHUQPCGUSBQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N3O4/c29-21-7-6-20(13-22(21)31)38-16-25(36)33-28-11-9-27(10-12-28,14-24(28)35)34-26(37)23-8-3-18(15-32-23)17-1-4-19(30)5-2-17/h1-2,4-7,13,18,23-24,32,35H,3,8-12,14-16H2,(H,33,36)(H,34,37).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide has a molecular weight of 548.03 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide is sourced from PubChem (CID 138627046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).