(2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide

C17H16F5N3O3S — CID 69252468

IUPAC(2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide
SMILESNC(=O)[C@H](CS(=O)(=O)Cc1cccnc1)N[C@@H](c1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C17H16F5N3O3S/c18-12-4-3-11(6-13(12)19)15(17(20,21)22)25-14(16(23)26)9-29(27,28)8-10-2-1-5-24-7-10/h1-7,14-15,25H,8-9H2,(H2,23,26)/t14-,15-/m0/s1
InChIKeyLGHYKYXXYDPBEY-GJZGRUSLSA-N
MW437.39 g/mol
LogP2.02
Rot. Bonds8

About (2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide

(2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide (PubChem CID 69252468) has the molecular formula C17H16F5N3O3S and a molecular weight of 437.39 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide
PubChem CID69252468
Molecular FormulaC17H16F5N3O3S
Molecular Weight437.39 g/mol
Exact Mass437.08
IUPAC Name(2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide
SMILESNC(=O)[C@H](CS(=O)(=O)Cc1cccnc1)N[C@@H](c1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C17H16F5N3O3S/c18-12-4-3-11(6-13(12)19)15(17(20,21)22)25-14(16(23)26)9-29(27,28)8-10-2-1-5-24-7-10/h1-7,14-15,25H,8-9H2,(H2,23,26)/t14-,15-/m0/s1
InChIKeyLGHYKYXXYDPBEY-GJZGRUSLSA-N
XLogP2.02
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide
CID 68998653
(4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione
CID 158039591
2-(ethylamino)-1-(pyridin-3-ylmethylsulfonyl)pentan-3-one
CID 71154587
3-(pyridin-3-ylmethylsulfonyl)propanamide
CID 90715302
acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide
CID 154906015
(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]propanamide
CID 11431223
CID 59070093
CID 59070093
1-(3,4-difluorophenyl)-2-pyridin-3-ylethanone
CID 62800700
2-fluoro-4-[(1R)-1-(pyridin-3-ylmethylamino)ethyl]phenol
CID 29039016
[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pyridin-3-ylethyl]hydrazine
CID 107292272
3-[(2,4-difluorophenyl)sulfamoyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 110674432
3,4-difluoro-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide?
The IUPAC name of (2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide (CID 69252468) is (2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide.
What is the SMILES notation for (2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide?
The canonical SMILES for (2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide is NC(=O)[C@H](CS(=O)(=O)Cc1cccnc1)N[C@@H](c1ccc(F)c(F)c1)C(F)(F)F.
What is the InChIKey of (2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide?
The InChIKey is LGHYKYXXYDPBEY-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H16F5N3O3S/c18-12-4-3-11(6-13(12)19)15(17(20,21)22)25-14(16(23)26)9-29(27,28)8-10-2-1-5-24-7-10/h1-7,14-15,25H,8-9H2,(H2,23,26)/t14-,15-/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide?
(2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide has a molecular weight of 437.39 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-(pyridin-3-ylmethylsulfonyl)propanamide is sourced from PubChem (CID 69252468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).