N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide

C23H18Cl2F7N3O — CID 126595315

IUPACN-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide
SMILESCCC(=O)N(C)Cc1cccc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)c1
InChIInChI=1S/C23H18Cl2F7N3O/c1-3-19(36)34(2)11-13-5-4-6-14(7-13)15-10-33-35(12-15)20-17(24)8-16(9-18(20)25)21(26,22(27,28)29)23(30,31)32/h4-10,12H,3,11H2,1-2H3
InChIKeyGYRXCMUOUKFCCE-UHFFFAOYSA-N
MW556.31 g/mol
LogP7.50
Rot. Bonds6

About N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide

N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide (PubChem CID 126595315) has the molecular formula C23H18Cl2F7N3O and a molecular weight of 556.31 g/mol. Its IUPAC name is N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide
PubChem CID126595315
Molecular FormulaC23H18Cl2F7N3O
Molecular Weight556.31 g/mol
Exact Mass555.07
IUPAC NameN-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide
SMILESCCC(=O)N(C)Cc1cccc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)c1
InChIInChI=1S/C23H18Cl2F7N3O/c1-3-19(36)34(2)11-13-5-4-6-14(7-13)15-10-33-35(12-15)20-17(24)8-16(9-18(20)25)21(26,22(27,28)29)23(30,31)32/h4-10,12H,3,11H2,1-2H3
InChIKeyGYRXCMUOUKFCCE-UHFFFAOYSA-N
XLogP7.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.31
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide?
The IUPAC name of N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide (CID 126595315) is N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide.
What is the SMILES notation for N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide?
The canonical SMILES for N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide is CCC(=O)N(C)Cc1cccc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)c1.
What is the InChIKey of N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide?
The InChIKey is GYRXCMUOUKFCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F7N3O/c1-3-19(36)34(2)11-13-5-4-6-14(7-13)15-10-33-35(12-15)20-17(24)8-16(9-18(20)25)21(26,22(27,28)29)23(30,31)32/h4-10,12H,3,11H2,1-2H3.
What are the key properties of N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide?
N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide has a molecular weight of 556.31 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide is sourced from PubChem (CID 126595315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).