3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide

C20H17ClF4N6O — CID 155434470

IUPAC3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ncc(F)cn1)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF4N6O/c1-11(17-28-10-29-31(17)19-26-7-16(22)8-27-19)30(9-12-2-3-12)18(32)13-4-14(20(23,24)25)6-15(21)5-13/h4-8,10-12H,2-3,9H2,1H3
InChIKeyHWEWYRHIRJPPSR-UHFFFAOYSA-N
MW468.84 g/mol
LogP4.48
Rot. Bonds6

About 3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide

3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 155434470) has the molecular formula C20H17ClF4N6O and a molecular weight of 468.84 g/mol. Its IUPAC name is 3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID155434470
Molecular FormulaC20H17ClF4N6O
Molecular Weight468.84 g/mol
Exact Mass468.11
IUPAC Name3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ncc(F)cn1)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF4N6O/c1-11(17-28-10-29-31(17)19-26-7-16(22)8-27-19)30(9-12-2-3-12)18(32)13-4-14(20(23,24)25)6-15(21)5-13/h4-8,10-12H,2-3,9H2,1H3
InChIKeyHWEWYRHIRJPPSR-UHFFFAOYSA-N
XLogP4.48
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 155434470) is 3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is CC(c1ncnn1-c1ncc(F)cn1)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is HWEWYRHIRJPPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N6O/c1-11(17-28-10-29-31(17)19-26-7-16(22)8-27-19)30(9-12-2-3-12)18(32)13-4-14(20(23,24)25)6-15(21)5-13/h4-8,10-12H,2-3,9H2,1H3.
What are the key properties of 3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 468.84 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155434470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).