(2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide

C22H26ClF3N2O2 — CID 175988271

IUPAC(2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide
SMILESCC(=O)N[C@H]1CC[C@H](NC(=O)[C@H](c2c(F)ccc(Cl)c2F)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C22H26ClF3N2O2/c1-12(29)27-13-2-3-14(10-13)28-20(30)18(17-16(24)5-4-15(23)19(17)25)21-6-8-22(26,11-21)9-7-21/h4-5,13-14,18H,2-3,6-11H2,1H3,(H,27,29)(H,28,30)/t13-,14-,18-,21?,22?/m0/s1
InChIKeyNTKXKAGDHARFAK-IYXRFTRUSA-N
MW442.91 g/mol
LogP4.55
Rot. Bonds5

About (2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide

(2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide (PubChem CID 175988271) has the molecular formula C22H26ClF3N2O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is (2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide.

Molecular Properties

Compound Name(2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide
PubChem CID175988271
Molecular FormulaC22H26ClF3N2O2
Molecular Weight442.91 g/mol
Exact Mass442.16
IUPAC Name(2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide
SMILESCC(=O)N[C@H]1CC[C@H](NC(=O)[C@H](c2c(F)ccc(Cl)c2F)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C22H26ClF3N2O2/c1-12(29)27-13-2-3-14(10-13)28-20(30)18(17-16(24)5-4-15(23)19(17)25)21-6-8-22(26,11-21)9-7-21/h4-5,13-14,18H,2-3,6-11H2,1H3,(H,27,29)(H,28,30)/t13-,14-,18-,21?,22?/m0/s1
InChIKeyNTKXKAGDHARFAK-IYXRFTRUSA-N
XLogP4.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
(1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 170579077
(1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 170578622
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
(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
(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
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
acetamide;N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]cyclopentanecarboxamide
CID 170580687
(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
CID 170330228
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]cyclopentanecarboxamide
CID 170578853
(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
N-cyclopentylacetamide;1-(2,3-dichloro-6-fluorophenyl)-1-(6,6-difluoro-2-bicyclo[3.1.0]hexanyl)-N-methylmethanamine;methylidenechromium
CID 170580278

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide?
The IUPAC name of (2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide (CID 175988271) is (2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide.
What is the SMILES notation for (2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide?
The canonical SMILES for (2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide is CC(=O)N[C@H]1CC[C@H](NC(=O)[C@H](c2c(F)ccc(Cl)c2F)C23CCC(F)(CC2)C3)C1.
What is the InChIKey of (2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide?
The InChIKey is NTKXKAGDHARFAK-IYXRFTRUSA-N. The full InChI is InChI=1S/C22H26ClF3N2O2/c1-12(29)27-13-2-3-14(10-13)28-20(30)18(17-16(24)5-4-15(23)19(17)25)21-6-8-22(26,11-21)9-7-21/h4-5,13-14,18H,2-3,6-11H2,1H3,(H,27,29)(H,28,30)/t13-,14-,18-,21?,22?/m0/s1.
What are the key properties of (2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide?
(2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide has a molecular weight of 442.91 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide is sourced from PubChem (CID 175988271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).