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

C26H20F6N6O — CID 135151119

IUPACN-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCCC(F)(F)c1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2-c2nn[nH]n2)cn1
InChIInChI=1S/C26H20F6N6O/c1-2-25(28,29)21-8-3-14(13-33-21)17-6-5-16(12-18(17)22-35-37-38-36-22)34-23(39)24(9-10-24)19-7-4-15(11-20(19)27)26(30,31)32/h3-8,11-13H,2,9-10H2,1H3,(H,34,39)(H,35,36,37,38)
InChIKeyIDUGYIKGHJNXBT-UHFFFAOYSA-N
MW546.48 g/mol
LogP6.26
Rot. Bonds7

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

N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 135151119) has the molecular formula C26H20F6N6O and a molecular weight of 546.48 g/mol. Its IUPAC name is N-[4-[6-(1,1-difluoropropyl)-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-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID135151119
Molecular FormulaC26H20F6N6O
Molecular Weight546.48 g/mol
Exact Mass546.16
IUPAC NameN-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCCC(F)(F)c1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2-c2nn[nH]n2)cn1
InChIInChI=1S/C26H20F6N6O/c1-2-25(28,29)21-8-3-14(13-33-21)17-6-5-16(12-18(17)22-35-37-38-36-22)34-23(39)24(9-10-24)19-7-4-15(11-20(19)27)26(30,31)32/h3-8,11-13H,2,9-10H2,1H3,(H,34,39)(H,35,36,37,38)
InChIKeyIDUGYIKGHJNXBT-UHFFFAOYSA-N
XLogP6.26
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 56.26
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-difluoropropyl)-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-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 135151119) is N-[4-[6-(1,1-difluoropropyl)-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-difluoropropyl)-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-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CCC(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-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is IDUGYIKGHJNXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N6O/c1-2-25(28,29)21-8-3-14(13-33-21)17-6-5-16(12-18(17)22-35-37-38-36-22)34-23(39)24(9-10-24)19-7-4-15(11-20(19)27)26(30,31)32/h3-8,11-13H,2,9-10H2,1H3,(H,34,39)(H,35,36,37,38).
What are the key properties of N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 546.48 g/mol, XLogP of 6.26, 7 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-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135151119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).