N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide

C20H17ClF3N5O2 — CID 164930600

IUPACN-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
SMILESC[C@H](NC(=O)c1cc(OC(F)(F)F)cc(C2CC2)c1)c1ncnn1-c1ccc(Cl)cn1
InChIInChI=1S/C20H17ClF3N5O2/c1-11(18-26-10-27-29(18)17-5-4-15(21)9-25-17)28-19(30)14-6-13(12-2-3-12)7-16(8-14)31-20(22,23)24/h4-12H,2-3H2,1H3,(H,28,30)/t11-/m0/s1
InChIKeyAAAXNXAIEAJKTD-NSHDSACASA-N
MW451.84 g/mol
LogP4.58
Rot. Bonds6

About N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide

N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide (PubChem CID 164930600) has the molecular formula C20H17ClF3N5O2 and a molecular weight of 451.84 g/mol. Its IUPAC name is N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
PubChem CID164930600
Molecular FormulaC20H17ClF3N5O2
Molecular Weight451.84 g/mol
Exact Mass451.10
IUPAC NameN-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
SMILESC[C@H](NC(=O)c1cc(OC(F)(F)F)cc(C2CC2)c1)c1ncnn1-c1ccc(Cl)cn1
InChIInChI=1S/C20H17ClF3N5O2/c1-11(18-26-10-27-29(18)17-5-4-15(21)9-25-17)28-19(30)14-6-13(12-2-3-12)7-16(8-14)31-20(22,23)24/h4-12H,2-3H2,1H3,(H,28,30)/t11-/m0/s1
InChIKeyAAAXNXAIEAJKTD-NSHDSACASA-N
XLogP4.58
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.84
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide (CID 164930600) is N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide is C[C@H](NC(=O)c1cc(OC(F)(F)F)cc(C2CC2)c1)c1ncnn1-c1ccc(Cl)cn1.
What is the InChIKey of N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide?
The InChIKey is AAAXNXAIEAJKTD-NSHDSACASA-N. The full InChI is InChI=1S/C20H17ClF3N5O2/c1-11(18-26-10-27-29(18)17-5-4-15(21)9-25-17)28-19(30)14-6-13(12-2-3-12)7-16(8-14)31-20(22,23)24/h4-12H,2-3H2,1H3,(H,28,30)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide?
N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide has a molecular weight of 451.84 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 164930600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).