N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C19H21ClF3N5OS — CID 16604159

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCC2)n1C1CC1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H21ClF3N5OS/c1-11(16(29)24-12-4-7-15(20)14(10-12)19(21,22)23)30-18-26-25-17(27-8-2-3-9-27)28(18)13-5-6-13/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H,24,29)
InChIKeyRJDCRDFRUBLDHX-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.00
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 16604159) has the molecular formula C19H21ClF3N5OS and a molecular weight of 459.93 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID16604159
Molecular FormulaC19H21ClF3N5OS
Molecular Weight459.93 g/mol
Exact Mass459.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCC2)n1C1CC1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H21ClF3N5OS/c1-11(16(29)24-12-4-7-15(20)14(10-12)19(21,22)23)30-18-26-25-17(27-8-2-3-9-27)28(18)13-5-6-13/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H,24,29)
InChIKeyRJDCRDFRUBLDHX-UHFFFAOYSA-N
XLogP5.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18269234
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55496598
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 16586387
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694389
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 42022267
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 16961438
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8894735
(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 25443954
N-(4-bromophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688468
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 55486061
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 55496487
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 18276254

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 16604159) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nnc(N2CCCC2)n1C1CC1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is RJDCRDFRUBLDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5OS/c1-11(16(29)24-12-4-7-15(20)14(10-12)19(21,22)23)30-18-26-25-17(27-8-2-3-9-27)28(18)13-5-6-13/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H,24,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 459.93 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 16604159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).