(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide

C25H28F3N3O5S — CID 59619256

IUPAC(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide
SMILESCc1noc(C)c1-c1ccc(S(=O)(=O)[C@H]2C[C@@H](OC(C)C)[C@H](C(=O)NC3(C#N)CC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C25H28F3N3O5S/c1-13(2)35-20-11-17(10-18(20)23(32)30-24(12-29)7-8-24)37(33,34)21-6-5-16(9-19(21)25(26,27)28)22-14(3)31-36-15(22)4/h5-6,9,13,17-18,20H,7-8,10-11H2,1-4H3,(H,30,32)/t17-,18-,20-/m1/s1
InChIKeyOJYDXQIALGMRQS-QWFCFKBJSA-N
MW539.58 g/mol
LogP4.50
Rot. Bonds7

About (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide

(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide (PubChem CID 59619256) has the molecular formula C25H28F3N3O5S and a molecular weight of 539.58 g/mol. Its IUPAC name is (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide
PubChem CID59619256
Molecular FormulaC25H28F3N3O5S
Molecular Weight539.58 g/mol
Exact Mass539.17
IUPAC Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide
SMILESCc1noc(C)c1-c1ccc(S(=O)(=O)[C@H]2C[C@@H](OC(C)C)[C@H](C(=O)NC3(C#N)CC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C25H28F3N3O5S/c1-13(2)35-20-11-17(10-18(20)23(32)30-24(12-29)7-8-24)37(33,34)21-6-5-16(9-19(21)25(26,27)28)22-14(3)31-36-15(22)4/h5-6,9,13,17-18,20H,7-8,10-11H2,1-4H3,(H,30,32)/t17-,18-,20-/m1/s1
InChIKeyOJYDXQIALGMRQS-QWFCFKBJSA-N
XLogP4.50
TPSA122.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide with MolForge

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Related Compounds

(1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole
CID 90106475
(1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole
CID 90106786
(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 159181775
trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 70195216
trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 163489207
trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 163834124
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 70192383
(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide
CID 66918503
trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 162562284
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 158618493
methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
CID 59619500
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 160713429

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide (CID 59619256) is (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide is Cc1noc(C)c1-c1ccc(S(=O)(=O)[C@H]2C[C@@H](OC(C)C)[C@H](C(=O)NC3(C#N)CC3)C2)c(C(F)(F)F)c1.
What is the InChIKey of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide?
The InChIKey is OJYDXQIALGMRQS-QWFCFKBJSA-N. The full InChI is InChI=1S/C25H28F3N3O5S/c1-13(2)35-20-11-17(10-18(20)23(32)30-24(12-29)7-8-24)37(33,34)21-6-5-16(9-19(21)25(26,27)28)22-14(3)31-36-15(22)4/h5-6,9,13,17-18,20H,7-8,10-11H2,1-4H3,(H,30,32)/t17-,18-,20-/m1/s1.
What are the key properties of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide?
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide has a molecular weight of 539.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide is sourced from PubChem (CID 59619256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).