N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide

C24H25Cl2F3N2O2 — CID 121440440

IUPACN-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide
SMILESCCc1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2O)ccc1CNC(=O)C1CC1
InChIInChI=1S/C24H25Cl2F3N2O2/c1-2-14-9-20(6-5-16(14)13-30-21(32)15-3-4-15)31-8-7-23(22(31)33,24(27,28)29)17-10-18(25)12-19(26)11-17/h5-6,9-12,15,22,33H,2-4,7-8,13H2,1H3,(H,30,32)
InChIKeyISLAXZWGYWOPOB-UHFFFAOYSA-N
MW501.38 g/mol
LogP5.61
Rot. Bonds6

About N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide

N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide (PubChem CID 121440440) has the molecular formula C24H25Cl2F3N2O2 and a molecular weight of 501.38 g/mol. Its IUPAC name is N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide
PubChem CID121440440
Molecular FormulaC24H25Cl2F3N2O2
Molecular Weight501.38 g/mol
Exact Mass500.12
IUPAC NameN-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide
SMILESCCc1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2O)ccc1CNC(=O)C1CC1
InChIInChI=1S/C24H25Cl2F3N2O2/c1-2-14-9-20(6-5-16(14)13-30-21(32)15-3-4-15)31-8-7-23(22(31)33,24(27,28)29)17-10-18(25)12-19(26)11-17/h5-6,9-12,15,22,33H,2-4,7-8,13H2,1H3,(H,30,32)
InChIKeyISLAXZWGYWOPOB-UHFFFAOYSA-N
XLogP5.61
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid
CID 87158556
N-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 87158425
N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 87158529
N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 122697273
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 91399879
N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 162597536
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 167981659
2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide
CID 45376023
N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 122697279
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 171622043
1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 175990368
2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide
CID 123215760

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide (CID 121440440) is N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide is CCc1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2O)ccc1CNC(=O)C1CC1.
What is the InChIKey of N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide?
The InChIKey is ISLAXZWGYWOPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F3N2O2/c1-2-14-9-20(6-5-16(14)13-30-21(32)15-3-4-15)31-8-7-23(22(31)33,24(27,28)29)17-10-18(25)12-19(26)11-17/h5-6,9-12,15,22,33H,2-4,7-8,13H2,1H3,(H,30,32).
What are the key properties of N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide?
N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide has a molecular weight of 501.38 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 121440440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).