[4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol

C25H27ClFN3O — CID 142931448

IUPAC[4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol
SMILESCN(C)C1CCN(c2ccc(NC(O)c3ccc(-c4ccc(F)c(Cl)c4)cc3)cc2)C1
InChIInChI=1S/C25H27ClFN3O/c1-29(2)22-13-14-30(16-22)21-10-8-20(9-11-21)28-25(31)18-5-3-17(4-6-18)19-7-12-24(27)23(26)15-19/h3-12,15,22,25,28,31H,13-14,16H2,1-2H3
InChIKeyBCSDHLLMEKGENX-UHFFFAOYSA-N
MW439.96 g/mol
LogP5.39
Rot. Bonds6

About [4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol

[4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol (PubChem CID 142931448) has the molecular formula C25H27ClFN3O and a molecular weight of 439.96 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol
PubChem CID142931448
Molecular FormulaC25H27ClFN3O
Molecular Weight439.96 g/mol
Exact Mass439.18
IUPAC Name[4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol
SMILESCN(C)C1CCN(c2ccc(NC(O)c3ccc(-c4ccc(F)c(Cl)c4)cc3)cc2)C1
InChIInChI=1S/C25H27ClFN3O/c1-29(2)22-13-14-30(16-22)21-10-8-20(9-11-21)28-25(31)18-5-3-17(4-6-18)19-7-12-24(27)23(26)15-19/h3-12,15,22,25,28,31H,13-14,16H2,1-2H3
InChIKeyBCSDHLLMEKGENX-UHFFFAOYSA-N
XLogP5.39
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.96
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol
CID 142931129
N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 142931734
(3R)-N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 140894275
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58867035
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
(1R)-1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 78939752
N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide
CID 142931112
cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone
CID 142931357
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide
CID 58866428
(1R)-1-[3-chloro-4-[3-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 79026265
1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991879
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide
CID 58964227

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol (CID 142931448) is [4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol is CN(C)C1CCN(c2ccc(NC(O)c3ccc(-c4ccc(F)c(Cl)c4)cc3)cc2)C1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol?
The InChIKey is BCSDHLLMEKGENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O/c1-29(2)22-13-14-30(16-22)21-10-8-20(9-11-21)28-25(31)18-5-3-17(4-6-18)19-7-12-24(27)23(26)15-19/h3-12,15,22,25,28,31H,13-14,16H2,1-2H3.
What are the key properties of [4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol?
[4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol has a molecular weight of 439.96 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol is sourced from PubChem (CID 142931448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).