cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate

C24H26Cl2N3O3- — CID 6958190

IUPACcis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C(Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1)[C@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C24H27Cl2N3O3/c25-20-6-3-7-21(22(20)26)29-14-12-28(13-15-29)17-10-8-16(9-11-17)27-23(30)18-4-1-2-5-19(18)24(31)32/h3,6-11,18-19H,1-2,4-5,12-15H2,(H,27,30)(H,31,32)/p-1/t18-,19+/m0/s1
InChIKeyDTPCNUHGVJIIKP-RBUKOAKNSA-M
MW475.40 g/mol
LogP3.81
Rot. Bonds5

About cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate

cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6958190) has the molecular formula C24H26Cl2N3O3- and a molecular weight of 475.40 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID6958190
Molecular FormulaC24H26Cl2N3O3-
Molecular Weight475.40 g/mol
Exact Mass474.14
IUPAC Namecis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C(Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1)[C@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C24H27Cl2N3O3/c25-20-6-3-7-21(22(20)26)29-14-12-28(13-15-29)17-10-8-16(9-11-17)27-23(30)18-4-1-2-5-19(18)24(31)32/h3,6-11,18-19H,1-2,4-5,12-15H2,(H,27,30)(H,31,32)/p-1/t18-,19+/m0/s1
InChIKeyDTPCNUHGVJIIKP-RBUKOAKNSA-M
XLogP3.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 82036772
(1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958163
trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6964051
2-[(3-chlorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 4744720
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
trans-(1R,2R)-2-[(4-morpholin-4-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27516821
N-(4-chlorophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carboxamide
CID 113113026
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 16645607
trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981803
trans-(1S,2S)-2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7366932
cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7494747

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 6958190) is cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate is O=C(Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1)[C@H]1CCCC[C@H]1C(=O)[O-].
What is the InChIKey of cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is DTPCNUHGVJIIKP-RBUKOAKNSA-M. The full InChI is InChI=1S/C24H27Cl2N3O3/c25-20-6-3-7-21(22(20)26)29-14-12-28(13-15-29)17-10-8-16(9-11-17)27-23(30)18-4-1-2-5-19(18)24(31)32/h3,6-11,18-19H,1-2,4-5,12-15H2,(H,27,30)(H,31,32)/p-1/t18-,19+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 475.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6958190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).