1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide

C24H15F7N6O — CID 135151027

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(C(F)(F)F)nc2)c(-c2nn[nH]n2)c1)C1(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C24H15F7N6O/c25-18-9-13(23(26,27)28)2-5-17(18)22(7-8-22)21(38)33-14-3-4-15(16(10-14)20-34-36-37-35-20)12-1-6-19(32-11-12)24(29,30)31/h1-6,9-11H,7-8H2,(H,33,38)(H,34,35,36,37)
InChIKeyKZPBDHHWUDYVLY-UHFFFAOYSA-N
MW536.41 g/mol
LogP5.78
Rot. Bonds5

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide

1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 135151027) has the molecular formula C24H15F7N6O and a molecular weight of 536.41 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide
PubChem CID135151027
Molecular FormulaC24H15F7N6O
Molecular Weight536.41 g/mol
Exact Mass536.12
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(C(F)(F)F)nc2)c(-c2nn[nH]n2)c1)C1(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C24H15F7N6O/c25-18-9-13(23(26,27)28)2-5-17(18)22(7-8-22)21(38)33-14-3-4-15(16(10-14)20-34-36-37-35-20)12-1-6-19(32-11-12)24(29,30)31/h1-6,9-11H,7-8H2,(H,33,38)(H,34,35,36,37)
InChIKeyKZPBDHHWUDYVLY-UHFFFAOYSA-N
XLogP5.78
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.41
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide (CID 135151027) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(-c2ccc(C(F)(F)F)nc2)c(-c2nn[nH]n2)c1)C1(c2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is KZPBDHHWUDYVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F7N6O/c25-18-9-13(23(26,27)28)2-5-17(18)22(7-8-22)21(38)33-14-3-4-15(16(10-14)20-34-36-37-35-20)12-1-6-19(32-11-12)24(29,30)31/h1-6,9-11H,7-8H2,(H,33,38)(H,34,35,36,37).
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 536.41 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135151027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).