4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol

C26H28Cl2N2O2 — CID 138641828

IUPAC4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol
SMILESOC(O)CCC(c1cccc(Cl)c1)C(NC(c1ccccn1)C1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H28Cl2N2O2/c27-20-11-9-17(10-12-20)25(30-26(18-7-8-18)23-6-1-2-15-29-23)22(13-14-24(31)32)19-4-3-5-21(28)16-19/h1-6,9-12,15-16,18,22,24-26,30-32H,7-8,13-14H2
InChIKeyZMSUCDCMBNJFNU-UHFFFAOYSA-N
MW471.43 g/mol
LogP6.05
Rot. Bonds10

About 4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol

4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol (PubChem CID 138641828) has the molecular formula C26H28Cl2N2O2 and a molecular weight of 471.43 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol
PubChem CID138641828
Molecular FormulaC26H28Cl2N2O2
Molecular Weight471.43 g/mol
Exact Mass470.15
IUPAC Name4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol
SMILESOC(O)CCC(c1cccc(Cl)c1)C(NC(c1ccccn1)C1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H28Cl2N2O2/c27-20-11-9-17(10-12-20)25(30-26(18-7-8-18)23-6-1-2-15-29-23)22(13-14-24(31)32)19-4-3-5-21(28)16-19/h1-6,9-12,15-16,18,22,24-26,30-32H,7-8,13-14H2
InChIKeyZMSUCDCMBNJFNU-UHFFFAOYSA-N
XLogP6.05
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-chlorophenyl)-N-(1-pyridin-2-ylethyl)ethanamine
CID 81366506
(4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid
CID 67999154
(2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 97227060
(1S,2S)-1-(3-chlorophenyl)-2-(4-chlorophenyl)-2-(cyclopropylmethylamino)ethanol
CID 89490501
2-(4-chlorophenyl)-N-cyclopropyl-2-pyridin-2-ylacetamide
CID 110373589
(1R,2R)-1-(3-chlorophenyl)-2-(4-chlorophenyl)-2-(cyclopropylmethylamino)ethanol
CID 89490500
2-(3-chlorophenyl)-2-pyridin-2-ylethanamine
CID 75357398
1-[2-(3-chlorophenoxy)ethyl]-N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 137423514
(1S)-1-(3-chlorophenyl)-N-[cyclopropyl(phenyl)methyl]ethanamine
CID 81366288
(1R,2S)-1-(3-chlorophenyl)-2-(4-chlorophenyl)-4-cyclopropylbutan-1-ol
CID 160646296
(1R)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-1-pyridin-2-ylethanamine
CID 129471403
1-[(3-chlorophenyl)-pyridin-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3468242

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol?
The IUPAC name of 4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol (CID 138641828) is 4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol.
What is the SMILES notation for 4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol?
The canonical SMILES for 4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol is OC(O)CCC(c1cccc(Cl)c1)C(NC(c1ccccn1)C1CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol?
The InChIKey is ZMSUCDCMBNJFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O2/c27-20-11-9-17(10-12-20)25(30-26(18-7-8-18)23-6-1-2-15-29-23)22(13-14-24(31)32)19-4-3-5-21(28)16-19/h1-6,9-12,15-16,18,22,24-26,30-32H,7-8,13-14H2.
What are the key properties of 4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol?
4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol has a molecular weight of 471.43 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[[cyclopropyl(pyridin-2-yl)methyl]amino]pentane-1,1-diol is sourced from PubChem (CID 138641828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).