3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide

C18H14ClF5N6O2 — CID 164936072

IUPAC3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide
SMILESCC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ncc(OC(F)F)cn1
InChIInChI=1S/C18H14ClF5N6O2/c1-2-13(29-15(31)9-3-10(18(22,23)24)5-11(19)4-9)14-27-8-28-30(14)17-25-6-12(7-26-17)32-16(20)21/h3-8,13,16H,2H2,1H3,(H,29,31)/t13-/m0/s1
InChIKeyRYUSDEUTHRTVLZ-ZDUSSCGKSA-N
MW476.79 g/mol
LogP4.21
Rot. Bonds7

About 3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide (PubChem CID 164936072) has the molecular formula C18H14ClF5N6O2 and a molecular weight of 476.79 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide
PubChem CID164936072
Molecular FormulaC18H14ClF5N6O2
Molecular Weight476.79 g/mol
Exact Mass476.08
IUPAC Name3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide
SMILESCC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ncc(OC(F)F)cn1
InChIInChI=1S/C18H14ClF5N6O2/c1-2-13(29-15(31)9-3-10(18(22,23)24)5-11(19)4-9)14-27-8-28-30(14)17-25-6-12(7-26-17)32-16(20)21/h3-8,13,16H,2H2,1H3,(H,29,31)/t13-/m0/s1
InChIKeyRYUSDEUTHRTVLZ-ZDUSSCGKSA-N
XLogP4.21
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane
CID 157446243
3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163552685
6-[5-[(1S)-1-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 148709533
3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 162496281
N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide
CID 166878556
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 166473563
3-chloro-N-[(1S)-1-[2-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 147677400
3-chloro-N-[(1S)-1-[2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 160601467
3-chloro-N-[(1S)-1-[2-[5-[[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]methyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 167507596
3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 155434470
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide (CID 164936072) is 3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide is CC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ncc(OC(F)F)cn1.
What is the InChIKey of 3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide?
The InChIKey is RYUSDEUTHRTVLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H14ClF5N6O2/c1-2-13(29-15(31)9-3-10(18(22,23)24)5-11(19)4-9)14-27-8-28-30(14)17-25-6-12(7-26-17)32-16(20)21/h3-8,13,16H,2H2,1H3,(H,29,31)/t13-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide has a molecular weight of 476.79 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 164936072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).