tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate

C31H45Cl2F3N6O6S — CID 70863767

IUPACtert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate
SMILESCC(=O)N1CCN(CCS(=O)(=O)N2CCN(C(=O)CN(C(=O)OC(C)(C)C)c3cc(Cl)c(Cl)cc3C(F)(F)F)[C@@H](CN3CCCC3)C2)CC1
InChIInChI=1S/C31H45Cl2F3N6O6S/c1-22(43)39-11-9-37(10-12-39)15-16-49(46,47)40-13-14-41(23(20-40)19-38-7-5-6-8-38)28(44)21-42(29(45)48-30(2,3)4)27-18-26(33)25(32)17-24(27)31(34,35)36/h17-18,23H,5-16,19-21H2,1-4H3/t23-/m0/s1
InChIKeyMUKSEYRAYRDSQZ-QHCPKHFHSA-N
MW757.70 g/mol
LogP3.86
Rot. Bonds9

About tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 70863767) has the molecular formula C31H45Cl2F3N6O6S and a molecular weight of 757.70 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate
PubChem CID70863767
Molecular FormulaC31H45Cl2F3N6O6S
Molecular Weight757.70 g/mol
Exact Mass756.25
IUPAC Nametert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate
SMILESCC(=O)N1CCN(CCS(=O)(=O)N2CCN(C(=O)CN(C(=O)OC(C)(C)C)c3cc(Cl)c(Cl)cc3C(F)(F)F)[C@@H](CN3CCCC3)C2)CC1
InChIInChI=1S/C31H45Cl2F3N6O6S/c1-22(43)39-11-9-37(10-12-39)15-16-49(46,47)40-13-14-41(23(20-40)19-38-7-5-6-8-38)28(44)21-42(29(45)48-30(2,3)4)27-18-26(33)25(32)17-24(27)31(34,35)36/h17-18,23H,5-16,19-21H2,1-4H3/t23-/m0/s1
InChIKeyMUKSEYRAYRDSQZ-QHCPKHFHSA-N
XLogP3.86
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.70
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid
CID 70863760
2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 44586974
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
1-[4-[2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]sulfonylethyl]piperazin-1-yl]ethanone
CID 70863762
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 56533967
tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-[2-(trifluoromethyl)phenyl]carbamate
CID 22321599
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 18394531
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 18394530
tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 90375150
2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 70863837
methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
CID 70166921

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate (CID 70863767) is tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate is CC(=O)N1CCN(CCS(=O)(=O)N2CCN(C(=O)CN(C(=O)OC(C)(C)C)c3cc(Cl)c(Cl)cc3C(F)(F)F)[C@@H](CN3CCCC3)C2)CC1.
What is the InChIKey of tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MUKSEYRAYRDSQZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H45Cl2F3N6O6S/c1-22(43)39-11-9-37(10-12-39)15-16-49(46,47)40-13-14-41(23(20-40)19-38-7-5-6-8-38)28(44)21-42(29(45)48-30(2,3)4)27-18-26(33)25(32)17-24(27)31(34,35)36/h17-18,23H,5-16,19-21H2,1-4H3/t23-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 757.70 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 70863767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).