4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide

C28H16Cl2F9N3O2 — CID 167145578

IUPAC4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N(CC2CC2)c2cc(C(=O)Nc3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)ccc2F)c(F)c1
InChIInChI=1S/C28H16Cl2F9N3O2/c29-18-9-16(26(33,27(34,35)36)28(37,38)39)10-19(30)23(18)41-24(43)15-4-6-20(31)22(8-15)42(12-13-1-2-13)25(44)17-5-3-14(11-40)7-21(17)32/h3-10,13H,1-2,12H2,(H,41,43)
InChIKeyUGVDPBQISVBTGT-UHFFFAOYSA-N
MW668.34 g/mol
LogP8.74
Rot. Bonds7

About 4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide

4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide (PubChem CID 167145578) has the molecular formula C28H16Cl2F9N3O2 and a molecular weight of 668.34 g/mol. Its IUPAC name is 4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide
PubChem CID167145578
Molecular FormulaC28H16Cl2F9N3O2
Molecular Weight668.34 g/mol
Exact Mass667.05
IUPAC Name4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N(CC2CC2)c2cc(C(=O)Nc3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)ccc2F)c(F)c1
InChIInChI=1S/C28H16Cl2F9N3O2/c29-18-9-16(26(33,27(34,35)36)28(37,38)39)10-19(30)23(18)41-24(43)15-4-6-20(31)22(8-15)42(12-13-1-2-13)25(44)17-5-3-14(11-40)7-21(17)32/h3-10,13H,1-2,12H2,(H,41,43)
InChIKeyUGVDPBQISVBTGT-UHFFFAOYSA-N
XLogP8.74
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.34
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide
CID 87560781
N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-ethylamino]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxamide
CID 139565682
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-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide
CID 146259292
4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride
CID 158532314
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 155683185
[2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium
CID 162545735
3-benzamido-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 153361413
3-chloro-N-(5-cyano-2-pyridinyl)-4-fluorobenzamide
CID 81485911
3-cyano-N-(2,6-dichlorophenyl)benzamide
CID 43386585
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide
CID 156699980
CID 162561475
CID 162561475

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide?
The IUPAC name of 4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide (CID 167145578) is 4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide?
The canonical SMILES for 4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide is N#Cc1ccc(C(=O)N(CC2CC2)c2cc(C(=O)Nc3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)ccc2F)c(F)c1.
What is the InChIKey of 4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide?
The InChIKey is UGVDPBQISVBTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2F9N3O2/c29-18-9-16(26(33,27(34,35)36)28(37,38)39)10-19(30)23(18)41-24(43)15-4-6-20(31)22(8-15)42(12-13-1-2-13)25(44)17-5-3-14(11-40)7-21(17)32/h3-10,13H,1-2,12H2,(H,41,43).
What are the key properties of 4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide?
4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide has a molecular weight of 668.34 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(cyclopropylmethyl)-N-[5-[[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-2-fluorobenzamide is sourced from PubChem (CID 167145578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).