(1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

C24H25ClN3O3- — CID 6958163

IUPAC(1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C24H26ClN3O3/c25-17-4-3-5-20(16-17)28-14-12-27(13-15-28)19-10-8-18(9-11-19)26-23(29)21-6-1-2-7-22(21)24(30)31/h1-5,8-11,16,21-22H,6-7,12-15H2,(H,26,29)(H,30,31)/p-1/t21-,22-/m0/s1
InChIKeyRNFJMPQXXDPAJR-VXKWHMMOSA-M
MW438.94 g/mol
LogP2.94
Rot. Bonds5

About (1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6958163) has the molecular formula C24H25ClN3O3- and a molecular weight of 438.94 g/mol. Its IUPAC name is (1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6958163
Molecular FormulaC24H25ClN3O3-
Molecular Weight438.94 g/mol
Exact Mass438.16
IUPAC Name(1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C24H26ClN3O3/c25-17-4-3-5-20(16-17)28-14-12-27(13-15-28)19-10-8-18(9-11-19)26-23(29)21-6-1-2-7-22(21)24(30)31/h1-5,8-11,16,21-22H,6-7,12-15H2,(H,26,29)(H,30,31)/p-1/t21-,22-/m0/s1
InChIKeyRNFJMPQXXDPAJR-VXKWHMMOSA-M
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958162
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]propanamide
CID 112984512
6-[[2-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 24825183
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
(1R,6R)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958338
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958335
cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6958190
(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127036
(1R,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127034
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
1-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 17153034
tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
CID 112984524

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6958163) is (1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of (1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is RNFJMPQXXDPAJR-VXKWHMMOSA-M. The full InChI is InChI=1S/C24H26ClN3O3/c25-17-4-3-5-20(16-17)28-14-12-27(13-15-28)19-10-8-18(9-11-19)26-23(29)21-6-1-2-7-22(21)24(30)31/h1-5,8-11,16,21-22H,6-7,12-15H2,(H,26,29)(H,30,31)/p-1/t21-,22-/m0/s1.
What are the key properties of (1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 438.94 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6958163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).