(2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

C32H41ClF3N5O4S — CID 146263675

IUPAC(2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
SMILESO=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)C(NC1CCCCC1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C32H41ClF3N5O4S/c33-25-10-4-5-11-27(25)45-31(44)40-16-17-41(26(20-40)29(42)37-19-24-9-6-18-46-24)30(43)28(38-23-7-2-1-3-8-23)22-12-14-39(15-13-22)21-32(34,35)36/h4-6,9-11,18,22-23,26,28,38H,1-3,7-8,12-17,19-21H2,(H,37,42)/t26-,28?/m0/s1
InChIKeyBOYFTCTXJJZBFV-QODXOHEASA-N
MW684.23 g/mol
LogP5.29
Rot. Bonds9

About (2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

(2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 146263675) has the molecular formula C32H41ClF3N5O4S and a molecular weight of 684.23 g/mol. Its IUPAC name is (2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
PubChem CID146263675
Molecular FormulaC32H41ClF3N5O4S
Molecular Weight684.23 g/mol
Exact Mass683.25
IUPAC Name(2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
SMILESO=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)C(NC1CCCCC1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C32H41ClF3N5O4S/c33-25-10-4-5-11-27(25)45-31(44)40-16-17-41(26(20-40)29(42)37-19-24-9-6-18-46-24)30(43)28(38-23-7-2-1-3-8-23)22-12-14-39(15-13-22)21-32(34,35)36/h4-6,9-11,18,22-23,26,28,38H,1-3,7-8,12-17,19-21H2,(H,37,42)/t26-,28?/m0/s1
InChIKeyBOYFTCTXJJZBFV-QODXOHEASA-N
XLogP5.29
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.23
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate with MolForge

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Related Compounds

(2-chlorophenyl) (3S)-4-[2-(1-acetylpiperidin-4-yl)-2-(cyclohexylamino)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263871
(3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid
CID 146257468
(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263833
(4-methylquinazolin-8-yl) (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263708
(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146257564
1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 170120032
(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate
CID 170120253
(2S)-1-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 146257438
[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 153280677
[(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
CID 146257561
(2R)-1-N-cyclohexyl-2-N-(thiophen-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 1468489
[(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
CID 146257368

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of (2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (CID 146263675) is (2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for (2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)C(NC1CCCCC1)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is BOYFTCTXJJZBFV-QODXOHEASA-N. The full InChI is InChI=1S/C32H41ClF3N5O4S/c33-25-10-4-5-11-27(25)45-31(44)40-16-17-41(26(20-40)29(42)37-19-24-9-6-18-46-24)30(43)28(38-23-7-2-1-3-8-23)22-12-14-39(15-13-22)21-32(34,35)36/h4-6,9-11,18,22-23,26,28,38H,1-3,7-8,12-17,19-21H2,(H,37,42)/t26-,28?/m0/s1.
What are the key properties of (2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?
(2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 684.23 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 146263675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).