[2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone

C38H41ClF3N3O3 — CID 146361438

IUPAC[2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@H]2CC)c(CNCCOCc2ccccc2)c1
InChIInChI=1S/C38H41ClF3N3O3/c1-3-31-25-44(37(46)33-16-15-30(23-34(33)39)38(40,41)42)19-20-45(31)35-17-14-28(32-12-8-9-13-36(32)48-4-2)22-29(35)24-43-18-21-47-26-27-10-6-5-7-11-27/h5-17,22-23,31,43H,3-4,18-21,24-26H2,1-2H3/t31-/m1/s1
InChIKeyCYCMVJHQASWEGN-WJOKGBTCSA-N
MW680.21 g/mol
LogP8.47
Rot. Bonds13

About [2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone

[2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone (PubChem CID 146361438) has the molecular formula C38H41ClF3N3O3 and a molecular weight of 680.21 g/mol. Its IUPAC name is [2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone
PubChem CID146361438
Molecular FormulaC38H41ClF3N3O3
Molecular Weight680.21 g/mol
Exact Mass679.28
IUPAC Name[2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@H]2CC)c(CNCCOCc2ccccc2)c1
InChIInChI=1S/C38H41ClF3N3O3/c1-3-31-25-44(37(46)33-16-15-30(23-34(33)39)38(40,41)42)19-20-45(31)35-17-14-28(32-12-8-9-13-36(32)48-4-2)22-29(35)24-43-18-21-47-26-27-10-6-5-7-11-27/h5-17,22-23,31,43H,3-4,18-21,24-26H2,1-2H3/t31-/m1/s1
InChIKeyCYCMVJHQASWEGN-WJOKGBTCSA-N
XLogP8.47
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.21
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone?
The IUPAC name of [2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone (CID 146361438) is [2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone?
The canonical SMILES for [2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone is CCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@H]2CC)c(CNCCOCc2ccccc2)c1.
What is the InChIKey of [2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone?
The InChIKey is CYCMVJHQASWEGN-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H41ClF3N3O3/c1-3-31-25-44(37(46)33-16-15-30(23-34(33)39)38(40,41)42)19-20-45(31)35-17-14-28(32-12-8-9-13-36(32)48-4-2)22-29(35)24-43-18-21-47-26-27-10-6-5-7-11-27/h5-17,22-23,31,43H,3-4,18-21,24-26H2,1-2H3/t31-/m1/s1.
What are the key properties of [2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone?
[2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone has a molecular weight of 680.21 g/mol, XLogP of 8.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(trifluoromethyl)phenyl]-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-phenylmethoxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone is sourced from PubChem (CID 146361438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).