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

C28H32Cl2F4N4O2 — CID 44529789

IUPACtrans-(1R,2R)-2-(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)[C@@H]2C[C@H]2c2ccc(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)/t20-,21+/m0/s1
InChIKeyXVZNRUGROMDFEO-LEWJYISDSA-N
MW603.49 g/mol
LogP6.83
Rot. Bonds10

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

trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide (PubChem CID 44529789) has the molecular formula C28H32Cl2F4N4O2 and a molecular weight of 603.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide
PubChem CID44529789
Molecular FormulaC28H32Cl2F4N4O2
Molecular Weight603.49 g/mol
Exact Mass602.18
IUPAC Nametrans-(1R,2R)-2-(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)[C@@H]2C[C@H]2c2ccc(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)/t20-,21+/m0/s1
InChIKeyXVZNRUGROMDFEO-LEWJYISDSA-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

1-[2-(3,4-Dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea
CID 23567276
1-[2-(3,4-Dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23567391
1-(3-Chloro-4-fluorophenyl)-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
CID 23567513
1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 73265450
1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 73265451
1-(4-(2-((S)-1-amino-3-methylbutyl)-4-(trifluoromethyl)phenyl)piperazin-1-yl)-3-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 44416228
(E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529128
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529133
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529135
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529139
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529143
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,5-difluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529144

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide (CID 44529789) is trans-(1R,2R)-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 trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-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)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The InChIKey is XVZNRUGROMDFEO-LEWJYISDSA-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)/t20-,21+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-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 trans-(1R,2R)-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 44529789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).