(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide

C19H21F4N3O3S — CID 11857817

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@H](c2ccccc2F)C(F)(F)F)CC1
InChIInChI=1S/C19H21F4N3O3S/c20-14-4-2-1-3-13(14)16(19(21,22)23)25-15(10-30(28,29)9-12-5-6-12)17(27)26-18(11-24)7-8-18/h1-4,12,15-16,25H,5-10H2,(H,26,27)/t15-,16+/m0/s1
InChIKeyZXZCOTJMVIGDEV-JKSUJKDBSA-N
MW447.45 g/mol
LogP2.38
Rot. Bonds9

About (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide (PubChem CID 11857817) has the molecular formula C19H21F4N3O3S and a molecular weight of 447.45 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide
PubChem CID11857817
Molecular FormulaC19H21F4N3O3S
Molecular Weight447.45 g/mol
Exact Mass447.12
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@H](c2ccccc2F)C(F)(F)F)CC1
InChIInChI=1S/C19H21F4N3O3S/c20-14-4-2-1-3-13(14)16(19(21,22)23)25-15(10-30(28,29)9-12-5-6-12)17(27)26-18(11-24)7-8-18/h1-4,12,15-16,25H,5-10H2,(H,26,27)/t15-,16+/m0/s1
InChIKeyZXZCOTJMVIGDEV-JKSUJKDBSA-N
XLogP2.38
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide (CID 11857817) is (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@H](c2ccccc2F)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is ZXZCOTJMVIGDEV-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H21F4N3O3S/c20-14-4-2-1-3-13(14)16(19(21,22)23)25-15(10-30(28,29)9-12-5-6-12)17(27)26-18(11-24)7-8-18/h1-4,12,15-16,25H,5-10H2,(H,26,27)/t15-,16+/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 447.45 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 11857817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).