2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide

C28H32Cl2F4N4O2 — CID 45481346

IUPAC2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)NC1CCN(CCCCCNC(=O)C2CC2c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H32Cl2F4N4O2/c29-23-6-4-17(14-24(23)30)20-16-21(20)26(39)35-10-2-1-3-11-38-12-8-18(9-13-38)36-27(40)37-19-5-7-25(31)22(15-19)28(32,33)34/h4-7,14-15,18,20-21H,1-3,8-13,16H2,(H,35,39)(H2,36,37,40)
InChIKeyXVZNRUGROMDFEO-UHFFFAOYSA-N
MW603.49 g/mol
LogP6.83
Rot. Bonds10

About 2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide

2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide (PubChem CID 45481346) has the molecular formula C28H32Cl2F4N4O2 and a molecular weight of 603.49 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide
PubChem CID45481346
Molecular FormulaC28H32Cl2F4N4O2
Molecular Weight603.49 g/mol
Exact Mass602.18
IUPAC Name2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)NC1CCN(CCCCCNC(=O)C2CC2c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H32Cl2F4N4O2/c29-23-6-4-17(14-24(23)30)20-16-21(20)26(39)35-10-2-1-3-11-38-12-8-18(9-13-38)36-27(40)37-19-5-7-25(31)22(15-19)28(32,33)34/h4-7,14-15,18,20-21H,1-3,8-13,16H2,(H,35,39)(H2,36,37,40)
InChIKeyXVZNRUGROMDFEO-UHFFFAOYSA-N
XLogP6.83
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide
CID 45481513
(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529151
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529158
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea
CID 156903031
(E)-N-[5-[4-[(3-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529152
N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-2-phenylcyclopropane-1-carboxamide
CID 45481472
1-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]urea
CID 110173334
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)urea
CID 60597825
2-N-butyl-1-N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109131383
methyl 3-[[(1S,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95245166
N-[1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]piperidin-4-yl]-2-fluorobenzamide
CID 86885736
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide (CID 45481346) is 2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)NC1CCN(CCCCCNC(=O)C2CC2c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The InChIKey is XVZNRUGROMDFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2F4N4O2/c29-23-6-4-17(14-24(23)30)20-16-21(20)26(39)35-10-2-1-3-11-38-12-8-18(9-13-38)36-27(40)37-19-5-7-25(31)22(15-19)28(32,33)34/h4-7,14-15,18,20-21H,1-3,8-13,16H2,(H,35,39)(H2,36,37,40).
What are the key properties of 2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide has a molecular weight of 603.49 g/mol, XLogP of 6.83, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 45481346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).