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

C22H24ClF5N2O2 — CID 170581219

IUPACtrans-(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
SMILESCC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C23CCC(F)(CC2)C3)CC1(F)F
InChIInChI=1S/C22H24ClF5N2O2/c1-11(31)29-15-8-12(9-22(15,27)28)19(32)30-18(16-14(24)3-2-13(23)17(16)25)20-4-6-21(26,10-20)7-5-20/h2-3,12,15,18H,4-10H2,1H3,(H,29,31)(H,30,32)/t12-,15-,18-,20?,21?/m1/s1
InChIKeyGUHKVKCIRJUSRI-RWNTZDNQSA-N
MW478.89 g/mol
LogP5.00
Rot. Bonds5

About 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

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 (PubChem CID 170581219) has the molecular formula C22H24ClF5N2O2 and a molecular weight of 478.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID170581219
Molecular FormulaC22H24ClF5N2O2
Molecular Weight478.89 g/mol
Exact Mass478.14
IUPAC Nametrans-(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
SMILESCC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C23CCC(F)(CC2)C3)CC1(F)F
InChIInChI=1S/C22H24ClF5N2O2/c1-11(31)29-15-8-12(9-22(15,27)28)19(32)30-18(16-14(24)3-2-13(23)17(16)25)20-4-6-21(26,10-20)7-5-20/h2-3,12,15,18H,4-10H2,1H3,(H,29,31)(H,30,32)/t12-,15-,18-,20?,21?/m1/s1
InChIKeyGUHKVKCIRJUSRI-RWNTZDNQSA-N
XLogP5.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 170579077
(2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide
CID 175988271
(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)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 170578622
N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide
CID 170580473
(NZ)-N-[(2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentylidene]azetidine-1-carboxamide
CID 170580820
(3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide
CID 170581285
3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330453
N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine
CID 170580371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C23CCC(F)(CC2)C3)CC1(F)F.
What is the InChIKey of 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?
The InChIKey is GUHKVKCIRJUSRI-RWNTZDNQSA-N. The full InChI is InChI=1S/C22H24ClF5N2O2/c1-11(31)29-15-8-12(9-22(15,27)28)19(32)30-18(16-14(24)3-2-13(23)17(16)25)20-4-6-21(26,10-20)7-5-20/h2-3,12,15,18H,4-10H2,1H3,(H,29,31)(H,30,32)/t12-,15-,18-,20?,21?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 478.89 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170581219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).