N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C30H28ClF3N2O — CID 59516673

IUPACN-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@@H](NCCC(=O)N(Cc1ccc(Cl)cc1)Cc1ccc(C(F)(F)F)cc1)c1cccc2ccccc12
InChIInChI=1S/C30H28ClF3N2O/c1-21(27-8-4-6-24-5-2-3-7-28(24)27)35-18-17-29(37)36(20-23-11-15-26(31)16-12-23)19-22-9-13-25(14-10-22)30(32,33)34/h2-16,21,35H,17-20H2,1H3/t21-/m1/s1
InChIKeyTVPQRYQCFHJSCT-OAQYLSRUSA-N
MW525.01 g/mol
LogP7.78
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 59516673) has the molecular formula C30H28ClF3N2O and a molecular weight of 525.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID59516673
Molecular FormulaC30H28ClF3N2O
Molecular Weight525.01 g/mol
Exact Mass524.18
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@@H](NCCC(=O)N(Cc1ccc(Cl)cc1)Cc1ccc(C(F)(F)F)cc1)c1cccc2ccccc12
InChIInChI=1S/C30H28ClF3N2O/c1-21(27-8-4-6-24-5-2-3-7-28(24)27)35-18-17-29(37)36(20-23-11-15-26(31)16-12-23)19-22-9-13-25(14-10-22)30(32,33)34/h2-16,21,35H,17-20H2,1H3/t21-/m1/s1
InChIKeyTVPQRYQCFHJSCT-OAQYLSRUSA-N
XLogP7.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 59516673) is N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is C[C@@H](NCCC(=O)N(Cc1ccc(Cl)cc1)Cc1ccc(C(F)(F)F)cc1)c1cccc2ccccc12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is TVPQRYQCFHJSCT-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H28ClF3N2O/c1-21(27-8-4-6-24-5-2-3-7-28(24)27)35-18-17-29(37)36(20-23-11-15-26(31)16-12-23)19-22-9-13-25(14-10-22)30(32,33)34/h2-16,21,35H,17-20H2,1H3/t21-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 525.01 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 59516673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).