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

C30H27Cl2F3N2O — CID 59516689

IUPACN-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@@H](NCCC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C30H27Cl2F3N2O/c1-20(25-8-4-6-23-5-2-3-7-26(23)25)36-16-15-29(38)37(19-22-11-14-27(31)28(32)17-22)18-21-9-12-24(13-10-21)30(33,34)35/h2-14,17,20,36H,15-16,18-19H2,1H3/t20-/m1/s1
InChIKeyAZOBYYYIYCXDDQ-HXUWFJFHSA-N
MW559.46 g/mol
LogP8.44
Rot. Bonds9

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

N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 59516689) has the molecular formula C30H27Cl2F3N2O and a molecular weight of 559.46 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID59516689
Molecular FormulaC30H27Cl2F3N2O
Molecular Weight559.46 g/mol
Exact Mass558.15
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@@H](NCCC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C30H27Cl2F3N2O/c1-20(25-8-4-6-23-5-2-3-7-26(23)25)36-16-15-29(38)37(19-22-11-14-27(31)28(32)17-22)18-21-9-12-24(13-10-21)30(33,34)35/h2-14,17,20,36H,15-16,18-19H2,1H3/t20-/m1/s1
InChIKeyAZOBYYYIYCXDDQ-HXUWFJFHSA-N
XLogP8.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide
CID 90644992
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-naphthalen-2-ylbenzamide;hydrochloride
CID 45482442
3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride
CID 45263436
4-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride
CID 45481577
4-(4-chlorophenyl)-N-[(1S)-3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride
CID 45481586
4-(4-chlorophenyl)-N-[(1R)-3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride
CID 45481597
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-4-naphthalen-2-ylbenzamide;hydrochloride
CID 45482433
N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide
CID 90644993
N-[(4-chlorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
CID 90670163
3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride
CID 45482426
N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide
CID 44529306
N-[2-(4-chlorophenyl)ethyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
CID 90670170

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 59516689) is N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is C[C@@H](NCCC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is AZOBYYYIYCXDDQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H27Cl2F3N2O/c1-20(25-8-4-6-23-5-2-3-7-26(23)25)36-16-15-29(38)37(19-22-11-14-27(31)28(32)17-22)18-21-9-12-24(13-10-21)30(33,34)35/h2-14,17,20,36H,15-16,18-19H2,1H3/t20-/m1/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 559.46 g/mol, XLogP of 8.44, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 59516689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).