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

C24H14F8N6O — CID 135150979

IUPACN-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(F)c(-c2ccnc(C(F)(F)F)c2)c(-c2nn[nH]n2)c1)C1(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C24H14F8N6O/c25-16-8-12(23(27,28)29)1-2-15(16)22(4-5-22)21(39)34-13-9-14(20-35-37-38-36-20)19(17(26)10-13)11-3-6-33-18(7-11)24(30,31)32/h1-3,6-10H,4-5H2,(H,34,39)(H,35,36,37,38)
InChIKeySQZBVKCVOZZNMC-UHFFFAOYSA-N
MW554.40 g/mol
LogP5.91
Rot. Bonds5

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

N-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 135150979) has the molecular formula C24H14F8N6O and a molecular weight of 554.40 g/mol. Its IUPAC name is N-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID135150979
Molecular FormulaC24H14F8N6O
Molecular Weight554.40 g/mol
Exact Mass554.11
IUPAC NameN-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(F)c(-c2ccnc(C(F)(F)F)c2)c(-c2nn[nH]n2)c1)C1(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C24H14F8N6O/c25-16-8-12(23(27,28)29)1-2-15(16)22(4-5-22)21(39)34-13-9-14(20-35-37-38-36-20)19(17(26)10-13)11-3-6-33-18(7-11)24(30,31)32/h1-3,6-10H,4-5H2,(H,34,39)(H,35,36,37,38)
InChIKeySQZBVKCVOZZNMC-UHFFFAOYSA-N
XLogP5.91
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.40
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 135150979) is N-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1cc(F)c(-c2ccnc(C(F)(F)F)c2)c(-c2nn[nH]n2)c1)C1(c2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of N-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is SQZBVKCVOZZNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F8N6O/c25-16-8-12(23(27,28)29)1-2-15(16)22(4-5-22)21(39)34-13-9-14(20-35-37-38-36-20)19(17(26)10-13)11-3-6-33-18(7-11)24(30,31)32/h1-3,6-10H,4-5H2,(H,34,39)(H,35,36,37,38).
What are the key properties of N-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 554.40 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135150979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).