(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

C22H25ClF4N2O3 — CID 170579356

IUPAC(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
SMILESCC(=O)N[C@H]1C[C@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2(C)C[C@@H]3[C@H](C2)C3(F)F)C[C@H]1O
InChIInChI=1S/C22H25ClF4N2O3/c1-9(30)28-15-5-10(6-16(15)31)20(32)29-19(17-14(24)4-3-13(23)18(17)25)21(2)7-11-12(8-21)22(11,26)27/h3-4,10-12,15-16,19,31H,5-8H2,1-2H3,(H,28,30)(H,29,32)/t10-,11-,12+,15-,16+,19+,21?/m0/s1
InChIKeyTUXSDPVVDNEEHF-JLNRNIOJSA-N
MW476.90 g/mol
LogP3.73
Rot. Bonds5

About (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

(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 (PubChem CID 170579356) has the molecular formula C22H25ClF4N2O3 and a molecular weight of 476.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170579356
Molecular FormulaC22H25ClF4N2O3
Molecular Weight476.90 g/mol
Exact Mass476.15
IUPAC Name(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
SMILESCC(=O)N[C@H]1C[C@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2(C)C[C@@H]3[C@H](C2)C3(F)F)C[C@H]1O
InChIInChI=1S/C22H25ClF4N2O3/c1-9(30)28-15-5-10(6-16(15)31)20(32)29-19(17-14(24)4-3-13(23)18(17)25)21(2)7-11-12(8-21)22(11,26)27/h3-4,10-12,15-16,19,31H,5-8H2,1-2H3,(H,28,30)(H,29,32)/t10-,11-,12+,15-,16+,19+,21?/m0/s1
InChIKeyTUXSDPVVDNEEHF-JLNRNIOJSA-N
XLogP3.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate
CID 170580250
3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330453
(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,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,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
N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide
CID 170581177
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
(1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 170578622
[(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate
CID 177248784
CID 170580865
CID 170580865

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N[C@H]1C[C@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2(C)C[C@@H]3[C@H](C2)C3(F)F)C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is TUXSDPVVDNEEHF-JLNRNIOJSA-N. The full InChI is InChI=1S/C22H25ClF4N2O3/c1-9(30)28-15-5-10(6-16(15)31)20(32)29-19(17-14(24)4-3-13(23)18(17)25)21(2)7-11-12(8-21)22(11,26)27/h3-4,10-12,15-16,19,31H,5-8H2,1-2H3,(H,28,30)(H,29,32)/t10-,11-,12+,15-,16+,19+,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.90 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170579356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).