N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide

C24H13BrClF10N3O2 — CID 87289015

IUPACN-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide
SMILESCN(C(=O)c1cccc(NC(=O)c2cccnc2Cl)c1)c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H13BrClF10N3O2/c1-39(20(41)11-4-2-5-13(8-11)38-19(40)14-6-3-7-37-18(14)26)17-15(22(28,29)30)9-12(10-16(17)25)21(27,23(31,32)33)24(34,35)36/h2-10H,1H3,(H,38,40)
InChIKeyYCKYUJOQVJGVDY-UHFFFAOYSA-N
MW680.72 g/mol
LogP8.33
Rot. Bonds5

About N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide

N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide (PubChem CID 87289015) has the molecular formula C24H13BrClF10N3O2 and a molecular weight of 680.72 g/mol. Its IUPAC name is N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide
PubChem CID87289015
Molecular FormulaC24H13BrClF10N3O2
Molecular Weight680.72 g/mol
Exact Mass678.97
IUPAC NameN-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide
SMILESCN(C(=O)c1cccc(NC(=O)c2cccnc2Cl)c1)c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H13BrClF10N3O2/c1-39(20(41)11-4-2-5-13(8-11)38-19(40)14-6-3-7-37-18(14)26)17-15(22(28,29)30)9-12(10-16(17)25)21(27,23(31,32)33)24(34,35)36/h2-10H,1H3,(H,38,40)
InChIKeyYCKYUJOQVJGVDY-UHFFFAOYSA-N
XLogP8.33
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.72
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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]phenyl]-2-chloropyridine-3-carboxamide
CID 87288929
2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 87289175
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide
CID 87289066
2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 87288713
2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide
CID 87288855
2-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 58399658
2-bromo-4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-iodocarbamoyl]phenyl]benzamide
CID 87288973
2-chloro-N-[3-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 84580348
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-chloropyridine-3-carboxamide
CID 60790795
2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 87298684
2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 87288749
2-chloro-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 4063614

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide (CID 87289015) is N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide is CN(C(=O)c1cccc(NC(=O)c2cccnc2Cl)c1)c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide?
The InChIKey is YCKYUJOQVJGVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrClF10N3O2/c1-39(20(41)11-4-2-5-13(8-11)38-19(40)14-6-3-7-37-18(14)26)17-15(22(28,29)30)9-12(10-16(17)25)21(27,23(31,32)33)24(34,35)36/h2-10H,1H3,(H,38,40).
What are the key properties of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide?
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide has a molecular weight of 680.72 g/mol, XLogP of 8.33, 5 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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 87289015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).