(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

C15H13ClF3N3O2S — CID 135552331

IUPAC(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C15H13ClF3N3O2S/c1-7-5-12(23)22-14(20-7)25-8(2)13(24)21-11-6-9(15(17,18)19)3-4-10(11)16/h3-6,8H,1-2H3,(H,21,24)(H,20,22,23)/t8-/m0/s1
InChIKeyAMLJIYMIQYGAQL-QMMMGPOBSA-N
MW391.80 g/mol
LogP3.87
Rot. Bonds4

About (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135552331) has the molecular formula C15H13ClF3N3O2S and a molecular weight of 391.80 g/mol. Its IUPAC name is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID135552331
Molecular FormulaC15H13ClF3N3O2S
Molecular Weight391.80 g/mol
Exact Mass391.04
IUPAC Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C15H13ClF3N3O2S/c1-7-5-12(23)22-14(20-7)25-8(2)13(24)21-11-6-9(15(17,18)19)3-4-10(11)16/h3-6,8H,1-2H3,(H,21,24)(H,20,22,23)/t8-/m0/s1
InChIKeyAMLJIYMIQYGAQL-QMMMGPOBSA-N
XLogP3.87
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
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N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
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(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
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(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
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CID 40834352
N-(2,5-difluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
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2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684699
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
(2R)-N-(3-chlorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
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2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 135552331) is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is AMLJIYMIQYGAQL-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13ClF3N3O2S/c1-7-5-12(23)22-14(20-7)25-8(2)13(24)21-11-6-9(15(17,18)19)3-4-10(11)16/h3-6,8H,1-2H3,(H,21,24)(H,20,22,23)/t8-/m0/s1.
What are the key properties of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 391.80 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135552331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).