trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide

C25H28F3N5O2 — CID 121345530

IUPACtrans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide
SMILESCc1cc(F)ccc1NC(=O)[C@@H]1CC(F)(F)C[C@H]1c1nnc(-c2cc(CC(C)C)on2)n1C1CC1
InChIInChI=1S/C25H28F3N5O2/c1-13(2)8-17-10-21(32-35-17)23-31-30-22(33(23)16-5-6-16)18-11-25(27,28)12-19(18)24(34)29-20-7-4-15(26)9-14(20)3/h4,7,9-10,13,16,18-19H,5-6,8,11-12H2,1-3H3,(H,29,34)/t18-,19-/m1/s1
InChIKeyLULWFYKQGFCNLA-RTBURBONSA-N
MW487.53 g/mol
LogP5.68
Rot. Bonds7

About trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide

trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide (PubChem CID 121345530) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide
PubChem CID121345530
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Nametrans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide
SMILESCc1cc(F)ccc1NC(=O)[C@@H]1CC(F)(F)C[C@H]1c1nnc(-c2cc(CC(C)C)on2)n1C1CC1
InChIInChI=1S/C25H28F3N5O2/c1-13(2)8-17-10-21(32-35-17)23-31-30-22(33(23)16-5-6-16)18-11-25(27,28)12-19(18)24(34)29-20-7-4-15(26)9-14(20)3/h4,7,9-10,13,16,18-19H,5-6,8,11-12H2,1-3H3,(H,29,34)/t18-,19-/m1/s1
InChIKeyLULWFYKQGFCNLA-RTBURBONSA-N
XLogP5.68
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
CID 159348004
N-(4-fluoro-2-methylphenyl)cyclobutanecarboxamide
CID 17069288
trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide
CID 121345749
trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7472991
tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 121345789
N-(4-fluoro-2-methylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79383629
2-amino-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119679603
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-3-carboxamide
CID 24531918
(3S)-N-(4-fluoro-2-methylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 8864389
5-[(4-fluoro-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687633
(1S)-N-(4-fluoro-2-methylphenyl)cyclohex-3-ene-1-carboxamide
CID 8865468
cis-(1R,2S)-N-(5-fluoro-2-methylphenyl)-2-methylcyclopropane-1-carboxamide
CID 7777713

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide (CID 121345530) is trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide is Cc1cc(F)ccc1NC(=O)[C@@H]1CC(F)(F)C[C@H]1c1nnc(-c2cc(CC(C)C)on2)n1C1CC1.
What is the InChIKey of trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide?
The InChIKey is LULWFYKQGFCNLA-RTBURBONSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-13(2)8-17-10-21(32-35-17)23-31-30-22(33(23)16-5-6-16)18-11-25(27,28)12-19(18)24(34)29-20-7-4-15(26)9-14(20)3/h4,7,9-10,13,16,18-19H,5-6,8,11-12H2,1-3H3,(H,29,34)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide?
trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-4,4-difluoro-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 121345530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).