methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate

C24H27F3N4O4 — CID 171676302

IUPACmethyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCN(c3ccc(NC(=O)c4cc(C(F)(F)F)c[nH]4)cc3)CC2)C1
InChIInChI=1S/C24H27F3N4O4/c1-35-23(34)16-3-2-15(12-16)22(33)31-10-8-30(9-11-31)19-6-4-18(5-7-19)29-21(32)20-13-17(14-28-20)24(25,26)27/h4-7,13-16,28H,2-3,8-12H2,1H3,(H,29,32)
InChIKeyXMSVWKPWUFAHMU-UHFFFAOYSA-N
MW492.50 g/mol
LogP3.52
Rot. Bonds5

About methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate

methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate (PubChem CID 171676302) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate
PubChem CID171676302
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Namemethyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCN(c3ccc(NC(=O)c4cc(C(F)(F)F)c[nH]4)cc3)CC2)C1
InChIInChI=1S/C24H27F3N4O4/c1-35-23(34)16-3-2-15(12-16)22(33)31-10-8-30(9-11-31)19-6-4-18(5-7-19)29-21(32)20-13-17(14-28-20)24(25,26)27/h4-7,13-16,28H,2-3,8-12H2,1H3,(H,29,32)
InChIKeyXMSVWKPWUFAHMU-UHFFFAOYSA-N
XLogP3.52
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)benzamide
CID 110418111
methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
CID 59318026
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3-methylbenzamide
CID 112502797
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]-3,5-dimethoxybenzamide
CID 1055982
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
CID 112502796
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
1-[4-(4-methoxypiperidin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71809702
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 46688999
N-[4-(3-methoxypiperidin-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 121141464
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 112502808
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 155510162
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320940

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate (CID 171676302) is methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate is COC(=O)C1CCC(C(=O)N2CCN(c3ccc(NC(=O)c4cc(C(F)(F)F)c[nH]4)cc3)CC2)C1.
What is the InChIKey of methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate?
The InChIKey is XMSVWKPWUFAHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4/c1-35-23(34)16-3-2-15(12-16)22(33)31-10-8-30(9-11-31)19-6-4-18(5-7-19)29-21(32)20-13-17(14-28-20)24(25,26)27/h4-7,13-16,28H,2-3,8-12H2,1H3,(H,29,32).
What are the key properties of methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate?
methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate has a molecular weight of 492.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 171676302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).