N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide

C27H20BrF8N3O2 — CID 163759574

IUPACN-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
SMILESCC(F)(c1cc(Br)c(NC(=O)c2cccc(N(CC3CC3)C(=O)c3cccnc3)c2F)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H20BrF8N3O2/c1-25(30,27(34,35)36)16-10-18(26(31,32)33)22(19(28)11-16)38-23(40)17-5-2-6-20(21(17)29)39(13-14-7-8-14)24(41)15-4-3-9-37-12-15/h2-6,9-12,14H,7-8,13H2,1H3,(H,38,40)
InChIKeyMPCNSBLTYBNARB-UHFFFAOYSA-N
MW650.36 g/mol
LogP8.06
Rot. Bonds7

About N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide

N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide (PubChem CID 163759574) has the molecular formula C27H20BrF8N3O2 and a molecular weight of 650.36 g/mol. Its IUPAC name is N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
PubChem CID163759574
Molecular FormulaC27H20BrF8N3O2
Molecular Weight650.36 g/mol
Exact Mass649.06
IUPAC NameN-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
SMILESCC(F)(c1cc(Br)c(NC(=O)c2cccc(N(CC3CC3)C(=O)c3cccnc3)c2F)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H20BrF8N3O2/c1-25(30,27(34,35)36)16-10-18(26(31,32)33)22(19(28)11-16)38-23(40)17-5-2-6-20(21(17)29)39(13-14-7-8-14)24(41)15-4-3-9-37-12-15/h2-6,9-12,14H,7-8,13H2,1H3,(H,38,40)
InChIKeyMPCNSBLTYBNARB-UHFFFAOYSA-N
XLogP8.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.36
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-hydroxypyridine-3-carboxamide
CID 175525419
N-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2-fluoropyridine-4-carboxamide;N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(1-cyclopropylethyl)pyridine-4-carboxamide;N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-6-fluoropyridine-3-carboxamide
CID 163615115
3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 164819581
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide
CID 170552093
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
CID 158845288
[N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate
CID 176548883
N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
CID 146368048
ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate
CID 175592378
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 155683185
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 87288995
N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 164806252
N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide
CID 163916762

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide (CID 163759574) is N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide is CC(F)(c1cc(Br)c(NC(=O)c2cccc(N(CC3CC3)C(=O)c3cccnc3)c2F)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide?
The InChIKey is MPCNSBLTYBNARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrF8N3O2/c1-25(30,27(34,35)36)16-10-18(26(31,32)33)22(19(28)11-16)38-23(40)17-5-2-6-20(21(17)29)39(13-14-7-8-14)24(41)15-4-3-9-37-12-15/h2-6,9-12,14H,7-8,13H2,1H3,(H,38,40).
What are the key properties of N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide?
N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide has a molecular weight of 650.36 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 163759574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).