(1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide

C23H27ClF2N2O2 — CID 170578622

IUPAC(1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)NC1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C23CC=C(CC2)CC3)C1
InChIInChI=1S/C23H27ClF2N2O2/c1-13(29)27-16-3-2-15(12-16)22(30)28-21(19-18(25)5-4-17(24)20(19)26)23-9-6-14(7-10-23)8-11-23/h4-6,15-16,21H,2-3,7-12H2,1H3,(H,27,29)(H,28,30)/t15-,16?,21-/m1/s1
InChIKeyPWJATMAAIIVPOM-VRTSCDAPSA-N
MW436.93 g/mol
LogP4.97
Rot. Bonds5

About (1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide

(1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide (PubChem CID 170578622) has the molecular formula C23H27ClF2N2O2 and a molecular weight of 436.93 g/mol. Its IUPAC name is (1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
PubChem CID170578622
Molecular FormulaC23H27ClF2N2O2
Molecular Weight436.93 g/mol
Exact Mass436.17
IUPAC Name(1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)NC1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C23CC=C(CC2)CC3)C1
InChIInChI=1S/C23H27ClF2N2O2/c1-13(29)27-16-3-2-15(12-16)22(30)28-21(19-18(25)5-4-17(24)20(19)26)23-9-6-14(7-10-23)8-11-23/h4-6,15-16,21H,2-3,7-12H2,1H3,(H,27,29)(H,28,30)/t15-,16?,21-/m1/s1
InChIKeyPWJATMAAIIVPOM-VRTSCDAPSA-N
XLogP4.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 170579077
trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide
CID 170579418
trans-(1R,4R)-4-acetamido-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
CID 170581219
(2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide
CID 175988271
N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide
CID 170580644
trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide
CID 170581014
cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide
CID 170579368
(1S,3S,4R)-3-acetamido-N-[(S)-(3-chloro-2,6-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-methyl-3-bicyclo[3.1.0]hexanyl]methyl]-4-hydroxycyclopentane-1-carboxamide
CID 170579356
(1R,3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide
CID 170330421
cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide
CID 170330326
trans-(1R,3R)-3-amino-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330440
(1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide
CID 170579478

Frequently Asked Questions

What is the IUPAC name of (1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of (1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide (CID 170578622) is (1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide is CC(=O)NC1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C23CC=C(CC2)CC3)C1.
What is the InChIKey of (1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide?
The InChIKey is PWJATMAAIIVPOM-VRTSCDAPSA-N. The full InChI is InChI=1S/C23H27ClF2N2O2/c1-13(29)27-16-3-2-15(12-16)22(30)28-21(19-18(25)5-4-17(24)20(19)26)23-9-6-14(7-10-23)8-11-23/h4-6,15-16,21H,2-3,7-12H2,1H3,(H,27,29)(H,28,30)/t15-,16?,21-/m1/s1.
What are the key properties of (1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide?
(1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide has a molecular weight of 436.93 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 170578622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).