(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide

C23H18F6N2O — CID 42639933

IUPAC(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
SMILESCc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H18F6N2O/c1-13-9-16(7-8-30-13)15-3-5-20(6-4-15)31-21(32)14(2)17-10-18(22(24,25)26)12-19(11-17)23(27,28)29/h3-12,14H,1-2H3,(H,31,32)/t14-/m1/s1
InChIKeyJHIBNQJIDVCRSZ-CQSZACIVSA-N
MW452.40 g/mol
LogP6.84
Rot. Bonds4

About (2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide

(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide (PubChem CID 42639933) has the molecular formula C23H18F6N2O and a molecular weight of 452.40 g/mol. Its IUPAC name is (2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
PubChem CID42639933
Molecular FormulaC23H18F6N2O
Molecular Weight452.40 g/mol
Exact Mass452.13
IUPAC Name(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
SMILESCc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H18F6N2O/c1-13-9-16(7-8-30-13)15-3-5-20(6-4-15)31-21(32)14(2)17-10-18(22(24,25)26)12-19(11-17)23(27,28)29/h3-12,14H,1-2H3,(H,31,32)/t14-/m1/s1
InChIKeyJHIBNQJIDVCRSZ-CQSZACIVSA-N
XLogP6.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide (CID 42639933) is (2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide is Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of (2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide?
The InChIKey is JHIBNQJIDVCRSZ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18F6N2O/c1-13-9-16(7-8-30-13)15-3-5-20(6-4-15)31-21(32)14(2)17-10-18(22(24,25)26)12-19(11-17)23(27,28)29/h3-12,14H,1-2H3,(H,31,32)/t14-/m1/s1.
What are the key properties of (2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide?
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide has a molecular weight of 452.40 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide is sourced from PubChem (CID 42639933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).