trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide

C22H29ClF2N2O2 — CID 170579418

IUPACtrans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2C)[C@@]2(C)CC[C@H](F)C2)C1
InChIInChI=1S/C22H29ClF2N2O2/c1-12-17(23)6-7-18(25)19(12)20(22(3)9-8-15(24)11-22)27-21(29)14-4-5-16(10-14)26-13(2)28/h6-7,14-16,20H,4-5,8-11H2,1-3H3,(H,26,28)(H,27,29)/t14-,15+,16-,20-,22+/m1/s1
InChIKeyXPVAZAJNVNPDJW-NANGZYQWSA-N
MW426.94 g/mol
LogP4.78
Rot. Bonds5

About trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide

trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide (PubChem CID 170579418) has the molecular formula C22H29ClF2N2O2 and a molecular weight of 426.94 g/mol. Its IUPAC name is trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide
PubChem CID170579418
Molecular FormulaC22H29ClF2N2O2
Molecular Weight426.94 g/mol
Exact Mass426.19
IUPAC Nametrans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2C)[C@@]2(C)CC[C@H](F)C2)C1
InChIInChI=1S/C22H29ClF2N2O2/c1-12-17(23)6-7-18(25)19(12)20(22(3)9-8-15(24)11-22)27-21(29)14-4-5-16(10-14)26-13(2)28/h6-7,14-16,20H,4-5,8-11H2,1-3H3,(H,26,28)(H,27,29)/t14-,15+,16-,20-,22+/m1/s1
InChIKeyXPVAZAJNVNPDJW-NANGZYQWSA-N
XLogP4.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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
(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-[(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
trans-(1R,3R)-3-amino-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330440
3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330453
(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
CID 170330228
(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
CID 170580865
CID 170580865
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 170579105
(2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide
CID 175988271

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of 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) is trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide is CC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2C)[C@@]2(C)CC[C@H](F)C2)C1.
What is the InChIKey of trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide?
The InChIKey is XPVAZAJNVNPDJW-NANGZYQWSA-N. The full InChI is InChI=1S/C22H29ClF2N2O2/c1-12-17(23)6-7-18(25)19(12)20(22(3)9-8-15(24)11-22)27-21(29)14-4-5-16(10-14)26-13(2)28/h6-7,14-16,20H,4-5,8-11H2,1-3H3,(H,26,28)(H,27,29)/t14-,15+,16-,20-,22+/m1/s1.
What are the key properties of trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 426.94 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 170579418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).