[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

C21H17Cl2F6NO2 — CID 18333361

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(CCO)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H17Cl2F6NO2/c22-16-2-1-13(10-17(16)23)19(4-6-31)3-5-30(11-19)18(32)12-7-14(20(24,25)26)9-15(8-12)21(27,28)29/h1-2,7-10,31H,3-6,11H2
InChIKeyQCMCTLMFRNSKQP-UHFFFAOYSA-N
MW500.27 g/mol
LogP6.20
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 18333361) has the molecular formula C21H17Cl2F6NO2 and a molecular weight of 500.27 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID18333361
Molecular FormulaC21H17Cl2F6NO2
Molecular Weight500.27 g/mol
Exact Mass499.05
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(CCO)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H17Cl2F6NO2/c22-16-2-1-13(10-17(16)23)19(4-6-31)3-5-30(11-19)18(32)12-7-14(20(24,25)26)9-15(8-12)21(27,28)29/h1-2,7-10,31H,3-6,11H2
InChIKeyQCMCTLMFRNSKQP-UHFFFAOYSA-N
XLogP6.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.27
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-{2-(3,4-Dichloro-phenyl)-4-[4-(2-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide
CID 22405743
[1-(3-Chloro-2-fluorobenzoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 45176110
[1-[2-Chloro-5-(trifluoromethyl)benzoyl]-3-(2-fluorobenzyl)-3-piperidinyl]methanol
CID 45186403
[3,5-Bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10462495
4-(3,4-Dichlorophenyl)-1-[3,5-bis(trifluoromethyl)benzyl]-4-[2-(mesyloxy)ethyl]pyrrolidin-2-one
CID 11261695
N-[[3,5-bis-(trifluoromethyl)phenyl]methyl]-3,4-dichloro-beta-(2-hydroxyethyl)-N-methyl-benzenepropanamide
CID 19029400
2-[1-[2-[3,5-Bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970079
N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 21697486
N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 21697613
2-[3,5-Bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 22314797
3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 24757104
2-[3-(3,4-Dichloro-phenyl)-1-(3,4,5-trifluoro-benzoyl)-pyrrolidin-3-yl]-ethanol
CID 53640319

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 18333361) is [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(CCO)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QCMCTLMFRNSKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F6NO2/c22-16-2-1-13(10-17(16)23)19(4-6-31)3-5-30(11-19)18(32)12-7-14(20(24,25)26)9-15(8-12)21(27,28)29/h1-2,7-10,31H,3-6,11H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 500.27 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 18333361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).