3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane

C24H19ClF4N6O2S — CID 163513988

IUPAC3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
SMILESC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(NC(=O)c2ccc(F)cc2)cn1.S
InChIInChI=1S/C24H17ClF4N6O2.H2S/c1-13(33-23(37)15-8-16(24(27,28)29)10-17(25)9-15)21-31-12-32-35(21)20-7-6-19(11-30-20)34-22(36)14-2-4-18(26)5-3-14;/h2-13H,1H3,(H,33,37)(H,34,36);1H2/t13-;/m0./s1
InChIKeyDFDFMONRHJPTIY-ZOWNYOTGSA-N
MW566.97 g/mol
LogP5.33
Rot. Bonds6

About 3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane

3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane (PubChem CID 163513988) has the molecular formula C24H19ClF4N6O2S and a molecular weight of 566.97 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
PubChem CID163513988
Molecular FormulaC24H19ClF4N6O2S
Molecular Weight566.97 g/mol
Exact Mass566.09
IUPAC Name3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
SMILESC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(NC(=O)c2ccc(F)cc2)cn1.S
InChIInChI=1S/C24H17ClF4N6O2.H2S/c1-13(33-23(37)15-8-16(24(27,28)29)10-17(25)9-15)21-31-12-32-35(21)20-7-6-19(11-30-20)34-22(36)14-2-4-18(26)5-3-14;/h2-13H,1H3,(H,33,37)(H,34,36);1H2/t13-;/m0./s1
InChIKeyDFDFMONRHJPTIY-ZOWNYOTGSA-N
XLogP5.33
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.97
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?
The IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane (CID 163513988) is 3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane.
What is the SMILES notation for 3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?
The canonical SMILES for 3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane is C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(NC(=O)c2ccc(F)cc2)cn1.S.
What is the InChIKey of 3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?
The InChIKey is DFDFMONRHJPTIY-ZOWNYOTGSA-N. The full InChI is InChI=1S/C24H17ClF4N6O2.H2S/c1-13(33-23(37)15-8-16(24(27,28)29)10-17(25)9-15)21-31-12-32-35(21)20-7-6-19(11-30-20)34-22(36)14-2-4-18(26)5-3-14;/h2-13H,1H3,(H,33,37)(H,34,36);1H2/t13-;/m0./s1.
What are the key properties of 3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane?
3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane has a molecular weight of 566.97 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane is sourced from PubChem (CID 163513988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).