N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C29H25Cl2F3N2O — CID 70842379

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC[C@@H](NCC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C29H25Cl2F3N2O/c1-19(24-8-4-6-22-5-2-3-7-25(22)24)35-16-28(37)36(18-21-11-14-26(30)27(31)15-21)17-20-9-12-23(13-10-20)29(32,33)34/h2-15,19,35H,16-18H2,1H3/t19-/m1/s1
InChIKeyIPOWAYSFFUQWLB-LJQANCHMSA-N
MW545.43 g/mol
LogP8.05
Rot. Bonds8

About N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 70842379) has the molecular formula C29H25Cl2F3N2O and a molecular weight of 545.43 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID70842379
Molecular FormulaC29H25Cl2F3N2O
Molecular Weight545.43 g/mol
Exact Mass544.13
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC[C@@H](NCC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C29H25Cl2F3N2O/c1-19(24-8-4-6-22-5-2-3-7-25(22)24)35-16-28(37)36(18-21-11-14-26(30)27(31)15-21)17-20-9-12-23(13-10-20)29(32,33)34/h2-15,19,35H,16-18H2,1H3/t19-/m1/s1
InChIKeyIPOWAYSFFUQWLB-LJQANCHMSA-N
XLogP8.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 58.05
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
3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride
CID 45263436
N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide
CID 90644993
N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-1-carboxamide
CID 90644995
N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 53384016
H-D-Phe(4-CF3)-Phe(3,4-diCl)-Unk
CID 71185666
3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzamide;hydrochloride
CID 11849383
2,6-diamino-N-[(10-chloroanthracen-9-yl)methyl]-N-octylhexanamide
CID 156021273
(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(1R)-5-[methyl-(4-phenylbenzyl)amino]-1-[[(4-phenylbenzyl)amino]methyl]pentyl]-5-phenyl-piperazine-2,3-quinone
CID 16745342
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide
CID 71185662
N1-(2-chlorobenzyl)-N2-(2-(dimethylamino)-2-(naphthalen-1-yl)ethyl)oxalamide
CID 18589351
N1-(4-chlorobenzyl)-N2-(2-(naphthalen-1-yl)-2-(pyrrolidin-1-yl)ethyl)oxalamide
CID 18589364

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 70842379) is N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is C[C@@H](NCC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is IPOWAYSFFUQWLB-LJQANCHMSA-N. The full InChI is InChI=1S/C29H25Cl2F3N2O/c1-19(24-8-4-6-22-5-2-3-7-25(22)24)35-16-28(37)36(18-21-11-14-26(30)27(31)15-21)17-20-9-12-23(13-10-20)29(32,33)34/h2-15,19,35H,16-18H2,1H3/t19-/m1/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 545.43 g/mol, XLogP of 8.05, 8 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]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 70842379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).