(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide

C25H22F7N5O3S — CID 87221108

IUPAC(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)CCn2c(C(F)(F)F)nc3ccccc32)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C25H22F7N5O3S/c26-16-7-5-15(6-8-16)20(24(27,28)29)34-18(21(38)36-23(14-33)9-10-23)13-41(39,40)12-11-37-19-4-2-1-3-17(19)35-22(37)25(30,31)32/h1-8,18,20,34H,9-13H2,(H,36,38)/t18-,20-/m0/s1
InChIKeyQRVPYBWKCFGSOO-ICSRJNTNSA-N
MW605.54 g/mol
LogP4.04
Rot. Bonds10

About (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide

(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide (PubChem CID 87221108) has the molecular formula C25H22F7N5O3S and a molecular weight of 605.54 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide
PubChem CID87221108
Molecular FormulaC25H22F7N5O3S
Molecular Weight605.54 g/mol
Exact Mass605.13
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)CCn2c(C(F)(F)F)nc3ccccc32)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C25H22F7N5O3S/c26-16-7-5-15(6-8-16)20(24(27,28)29)34-18(21(38)36-23(14-33)9-10-23)13-41(39,40)12-11-37-19-4-2-1-3-17(19)35-22(37)25(30,31)32/h1-8,18,20,34H,9-13H2,(H,36,38)/t18-,20-/m0/s1
InChIKeyQRVPYBWKCFGSOO-ICSRJNTNSA-N
XLogP4.04
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide (CID 87221108) is (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)CCn2c(C(F)(F)F)nc3ccccc32)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide?
The InChIKey is QRVPYBWKCFGSOO-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H22F7N5O3S/c26-16-7-5-15(6-8-16)20(24(27,28)29)34-18(21(38)36-23(14-33)9-10-23)13-41(39,40)12-11-37-19-4-2-1-3-17(19)35-22(37)25(30,31)32/h1-8,18,20,34H,9-13H2,(H,36,38)/t18-,20-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide?
(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide has a molecular weight of 605.54 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide is sourced from PubChem (CID 87221108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).