(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide

C19H25ClF3N3OS — CID 124856643

IUPAC(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide
SMILESCS[C@@H]1CN([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C[C@H]1N1CCCC1
InChIInChI=1S/C19H25ClF3N3OS/c1-12(26-10-16(17(11-26)28-2)25-7-3-4-8-25)18(27)24-13-5-6-15(20)14(9-13)19(21,22)23/h5-6,9,12,16-17H,3-4,7-8,10-11H2,1-2H3,(H,24,27)/t12-,16+,17+/m0/s1
InChIKeyOUWAVVYBOMYYLB-JCURWCKSSA-N
MW435.94 g/mol
LogP4.20
Rot. Bonds5

About (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide

(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide (PubChem CID 124856643) has the molecular formula C19H25ClF3N3OS and a molecular weight of 435.94 g/mol. Its IUPAC name is (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide
PubChem CID124856643
Molecular FormulaC19H25ClF3N3OS
Molecular Weight435.94 g/mol
Exact Mass435.14
IUPAC Name(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide
SMILESCS[C@@H]1CN([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C[C@H]1N1CCCC1
InChIInChI=1S/C19H25ClF3N3OS/c1-12(26-10-16(17(11-26)28-2)25-7-3-4-8-25)18(27)24-13-5-6-15(20)14(9-13)19(21,22)23/h5-6,9,12,16-17H,3-4,7-8,10-11H2,1-2H3,(H,24,27)/t12-,16+,17+/m0/s1
InChIKeyOUWAVVYBOMYYLB-JCURWCKSSA-N
XLogP4.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 120772320
(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30725819
(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide
CID 55555256
methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate
CID 29334413
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(cyclopropylcarbamoyl)propanamide
CID 46662484
2-(azepan-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 46630970
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958892
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31816573
(3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 40977144

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide?
The IUPAC name of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide (CID 124856643) is (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide is CS[C@@H]1CN([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C[C@H]1N1CCCC1.
What is the InChIKey of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide?
The InChIKey is OUWAVVYBOMYYLB-JCURWCKSSA-N. The full InChI is InChI=1S/C19H25ClF3N3OS/c1-12(26-10-16(17(11-26)28-2)25-7-3-4-8-25)18(27)24-13-5-6-15(20)14(9-13)19(21,22)23/h5-6,9,12,16-17H,3-4,7-8,10-11H2,1-2H3,(H,24,27)/t12-,16+,17+/m0/s1.
What are the key properties of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide?
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide has a molecular weight of 435.94 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide is sourced from PubChem (CID 124856643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).