N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

C25H24F6N6O — CID 161151358

IUPACN-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1cc(C(F)(F)F)cc(C2(C)CC2C(F)(F)F)c1
InChIInChI=1S/C25H24F6N6O/c1-14(20-34-13-35-37(20)22-32-6-3-7-33-22)36(12-15-4-5-15)21(38)16-8-17(10-18(9-16)24(26,27)28)23(2)11-19(23)25(29,30)31/h3,6-10,13-15,19H,4-5,11-12H2,1-2H3
InChIKeyUOSJGKBEWOZIPY-UHFFFAOYSA-N
MW538.50 g/mol
LogP5.53
Rot. Bonds7

About N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 161151358) has the molecular formula C25H24F6N6O and a molecular weight of 538.50 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID161151358
Molecular FormulaC25H24F6N6O
Molecular Weight538.50 g/mol
Exact Mass538.19
IUPAC NameN-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1cc(C(F)(F)F)cc(C2(C)CC2C(F)(F)F)c1
InChIInChI=1S/C25H24F6N6O/c1-14(20-34-13-35-37(20)22-32-6-3-7-33-22)36(12-15-4-5-15)21(38)16-8-17(10-18(9-16)24(26,27)28)23(2)11-19(23)25(29,30)31/h3,6-10,13-15,19H,4-5,11-12H2,1-2H3
InChIKeyUOSJGKBEWOZIPY-UHFFFAOYSA-N
XLogP5.53
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-[(2S)-1-[5-(5-fluoro-2-pyridinyl)tetrazol-2-yl]propan-2-yl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 72699430
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 72700180
N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 72700181
(3-cyclopropyl-4-fluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118479752
US10844044, Example 204
CID 146457700
USRE48711, Example 224
CID 58102973
US11186582, Example 238
CID 118471007
US11186582, Example 531
CID 118472613
US11186582, Example 283
CID 118479718
US11186582, Example 317
CID 118479726
2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide
CID 139350419
N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139361230

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 161151358) is N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is CC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1cc(C(F)(F)F)cc(C2(C)CC2C(F)(F)F)c1.
What is the InChIKey of N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is UOSJGKBEWOZIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N6O/c1-14(20-34-13-35-37(20)22-32-6-3-7-33-22)36(12-15-4-5-15)21(38)16-8-17(10-18(9-16)24(26,27)28)23(2)11-19(23)25(29,30)31/h3,6-10,13-15,19H,4-5,11-12H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 538.50 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 161151358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).