tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C31H42ClF3N4O3 — CID 58786597

IUPACtert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCCN(CC)CC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H42ClF3N4O3/c1-6-37(7-2)21-27(23-9-8-10-24(20-23)31(33,34)35)38-15-17-39(18-16-38)28(40)26(36-29(41)42-30(3,4)5)19-22-11-13-25(32)14-12-22/h8-14,20,26-27H,6-7,15-19,21H2,1-5H3,(H,36,41)/t26-,27?/m1/s1
InChIKeyHLNSUVXQIDQPSA-AVJYQCBHSA-N
MW611.15 g/mol
LogP6.02
Rot. Bonds10

About tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 58786597) has the molecular formula C31H42ClF3N4O3 and a molecular weight of 611.15 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID58786597
Molecular FormulaC31H42ClF3N4O3
Molecular Weight611.15 g/mol
Exact Mass610.29
IUPAC Nametert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCCN(CC)CC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H42ClF3N4O3/c1-6-37(7-2)21-27(23-9-8-10-24(20-23)31(33,34)35)38-15-17-39(18-16-38)28(40)26(36-29(41)42-30(3,4)5)19-22-11-13-25(32)14-12-22/h8-14,20,26-27H,6-7,15-19,21H2,1-5H3,(H,36,41)/t26-,27?/m1/s1
InChIKeyHLNSUVXQIDQPSA-AVJYQCBHSA-N
XLogP6.02
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.15
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate 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 tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 58786597) is tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CCN(CC)CC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is HLNSUVXQIDQPSA-AVJYQCBHSA-N. The full InChI is InChI=1S/C31H42ClF3N4O3/c1-6-37(7-2)21-27(23-9-8-10-24(20-23)31(33,34)35)38-15-17-39(18-16-38)28(40)26(36-29(41)42-30(3,4)5)19-22-11-13-25(32)14-12-22/h8-14,20,26-27H,6-7,15-19,21H2,1-5H3,(H,36,41)/t26-,27?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 611.15 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58786597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).