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

C25H18F6N6O — CID 135150948

IUPACN-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCC(F)(F)c1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2-c2nn[nH]n2)cn1
InChIInChI=1S/C25H18F6N6O/c1-23(27,28)20-7-2-13(12-32-20)16-5-4-15(11-17(16)21-34-36-37-35-21)33-22(38)24(8-9-24)18-6-3-14(10-19(18)26)25(29,30)31/h2-7,10-12H,8-9H2,1H3,(H,33,38)(H,34,35,36,37)
InChIKeyJMTVLHVQPRHVCQ-UHFFFAOYSA-N
MW532.45 g/mol
LogP5.87
Rot. Bonds6

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

N-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 135150948) has the molecular formula C25H18F6N6O and a molecular weight of 532.45 g/mol. Its IUPAC name is N-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID135150948
Molecular FormulaC25H18F6N6O
Molecular Weight532.45 g/mol
Exact Mass532.14
IUPAC NameN-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCC(F)(F)c1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2-c2nn[nH]n2)cn1
InChIInChI=1S/C25H18F6N6O/c1-23(27,28)20-7-2-13(12-32-20)16-5-4-15(11-17(16)21-34-36-37-35-21)33-22(38)24(8-9-24)18-6-3-14(10-19(18)26)25(29,30)31/h2-7,10-12H,8-9H2,1H3,(H,33,38)(H,34,35,36,37)
InChIKeyJMTVLHVQPRHVCQ-UHFFFAOYSA-N
XLogP5.87
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.45
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 135150948) is N-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CC(F)(F)c1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2-c2nn[nH]n2)cn1.
What is the InChIKey of N-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is JMTVLHVQPRHVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N6O/c1-23(27,28)20-7-2-13(12-32-20)16-5-4-15(11-17(16)21-34-36-37-35-21)33-22(38)24(8-9-24)18-6-3-14(10-19(18)26)25(29,30)31/h2-7,10-12H,8-9H2,1H3,(H,33,38)(H,34,35,36,37).
What are the key properties of N-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 532.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135150948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).