2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide

C19H21ClF3N3O3S — CID 66972306

IUPAC2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide
SMILESN#CC1(NC(=O)C(CS(=O)(=O)CC2CC2)N[C@H](c2ccc(Cl)cc2)C(F)(F)F)CC1
InChIInChI=1S/C19H21ClF3N3O3S/c20-14-5-3-13(4-6-14)16(19(21,22)23)25-15(10-30(28,29)9-12-1-2-12)17(27)26-18(11-24)7-8-18/h3-6,12,15-16,25H,1-2,7-10H2,(H,26,27)/t15?,16-/m1/s1
InChIKeyVOALOFNZYFIBEA-OEMAIJDKSA-N
MW463.91 g/mol
LogP2.90
Rot. Bonds9

About 2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide

2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide (PubChem CID 66972306) has the molecular formula C19H21ClF3N3O3S and a molecular weight of 463.91 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide.

Molecular Properties

Compound Name2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide
PubChem CID66972306
Molecular FormulaC19H21ClF3N3O3S
Molecular Weight463.91 g/mol
Exact Mass463.09
IUPAC Name2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide
SMILESN#CC1(NC(=O)C(CS(=O)(=O)CC2CC2)N[C@H](c2ccc(Cl)cc2)C(F)(F)F)CC1
InChIInChI=1S/C19H21ClF3N3O3S/c20-14-5-3-13(4-6-14)16(19(21,22)23)25-15(10-30(28,29)9-12-1-2-12)17(27)26-18(11-24)7-8-18/h3-6,12,15-16,25H,1-2,7-10H2,(H,26,27)/t15?,16-/m1/s1
InChIKeyVOALOFNZYFIBEA-OEMAIJDKSA-N
XLogP2.90
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide?
The IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide (CID 66972306) is 2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide.
What is the SMILES notation for 2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide?
The canonical SMILES for 2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide is N#CC1(NC(=O)C(CS(=O)(=O)CC2CC2)N[C@H](c2ccc(Cl)cc2)C(F)(F)F)CC1.
What is the InChIKey of 2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide?
The InChIKey is VOALOFNZYFIBEA-OEMAIJDKSA-N. The full InChI is InChI=1S/C19H21ClF3N3O3S/c20-14-5-3-13(4-6-14)16(19(21,22)23)25-15(10-30(28,29)9-12-1-2-12)17(27)26-18(11-24)7-8-18/h3-6,12,15-16,25H,1-2,7-10H2,(H,26,27)/t15?,16-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide?
2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide has a molecular weight of 463.91 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)propanamide is sourced from PubChem (CID 66972306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).