N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide

C30H27Cl2F3N2O — CID 67032292

IUPACN-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide
SMILESC[C@@H](NCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(c1ccccc1)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C30H27Cl2F3N2O/c1-20(24-13-7-11-22-8-5-6-12-25(22)24)36-17-16-28(38)37(19-21-14-15-26(31)27(32)18-21)29(30(33,34)35)23-9-3-2-4-10-23/h2-15,18,20,29,36H,16-17,19H2,1H3/t20-,29?/m1/s1
InChIKeyWDIVIBALOYXHOO-CUXXENAFSA-N
MW559.46 g/mol
LogP8.52
Rot. Bonds9

About N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide

N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide (PubChem CID 67032292) 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-(2,2,2-trifluoro-1-phenylethyl)propanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide
PubChem CID67032292
Molecular FormulaC30H27Cl2F3N2O
Molecular Weight559.46 g/mol
Exact Mass558.15
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide
SMILESC[C@@H](NCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(c1ccccc1)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C30H27Cl2F3N2O/c1-20(24-13-7-11-22-8-5-6-12-25(22)24)36-17-16-28(38)37(19-21-14-15-26(31)27(32)18-21)29(30(33,34)35)23-9-3-2-4-10-23/h2-15,18,20,29,36H,16-17,19H2,1H3/t20-,29?/m1/s1
InChIKeyWDIVIBALOYXHOO-CUXXENAFSA-N
XLogP8.52
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 ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide (CID 67032292) is N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide is C[C@@H](NCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(c1ccccc1)C(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide?
The InChIKey is WDIVIBALOYXHOO-CUXXENAFSA-N. The full InChI is InChI=1S/C30H27Cl2F3N2O/c1-20(24-13-7-11-22-8-5-6-12-25(22)24)36-17-16-28(38)37(19-21-14-15-26(31)27(32)18-21)29(30(33,34)35)23-9-3-2-4-10-23/h2-15,18,20,29,36H,16-17,19H2,1H3/t20-,29?/m1/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide?
N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide has a molecular weight of 559.46 g/mol, XLogP of 8.52, 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-(2,2,2-trifluoro-1-phenylethyl)propanamide is sourced from PubChem (CID 67032292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).