(3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol

C31H32Cl2FN5O — CID 59834772

IUPAC(3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol
SMILESOC(NCC(c1ccc(-c2cccc(Cl)c2)cc1)C1CCN(Cc2cncnc2)CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C31H32Cl2FN5O/c32-26-3-1-2-25(14-26)22-4-6-23(7-5-22)28(18-37-31(40)38-27-8-9-30(34)29(33)15-27)24-10-12-39(13-11-24)19-21-16-35-20-36-17-21/h1-9,14-17,20,24,28,31,37-38,40H,10-13,18-19H2
InChIKeyYAPDBZLRKDCGQZ-UHFFFAOYSA-N
MW580.54 g/mol
LogP6.56
Rot. Bonds10

About (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol

(3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol (PubChem CID 59834772) has the molecular formula C31H32Cl2FN5O and a molecular weight of 580.54 g/mol. Its IUPAC name is (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol.

Molecular Properties

Compound Name(3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol
PubChem CID59834772
Molecular FormulaC31H32Cl2FN5O
Molecular Weight580.54 g/mol
Exact Mass579.20
IUPAC Name(3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol
SMILESOC(NCC(c1ccc(-c2cccc(Cl)c2)cc1)C1CCN(Cc2cncnc2)CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C31H32Cl2FN5O/c32-26-3-1-2-25(14-26)22-4-6-23(7-5-22)28(18-37-31(40)38-27-8-9-30(34)29(33)15-27)24-10-12-39(13-11-24)19-21-16-35-20-36-17-21/h1-9,14-17,20,24,28,31,37-38,40H,10-13,18-19H2
InChIKeyYAPDBZLRKDCGQZ-UHFFFAOYSA-N
XLogP6.56
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol
CID 59834776
(R)-[[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol
CID 148829243
3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile
CID 59834754
3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile
CID 59834762
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea
CID 20792865
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea
CID 20792864
3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile
CID 72574136
N-(3-chloro-4-fluorophenyl)-2-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 166602128
N-(3-chloro-4-fluorophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43923094
phenyl-[1-[(3-pyridin-4-ylphenyl)methyl]piperidin-4-yl]methanol
CID 75438511
N-(3-chloro-4-fluorophenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 90495307
N-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43923085

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol?
The IUPAC name of (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol (CID 59834772) is (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol.
What is the SMILES notation for (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol?
The canonical SMILES for (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol is OC(NCC(c1ccc(-c2cccc(Cl)c2)cc1)C1CCN(Cc2cncnc2)CC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol?
The InChIKey is YAPDBZLRKDCGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O/c32-26-3-1-2-25(14-26)22-4-6-23(7-5-22)28(18-37-31(40)38-27-8-9-30(34)29(33)15-27)24-10-12-39(13-11-24)19-21-16-35-20-36-17-21/h1-9,14-17,20,24,28,31,37-38,40H,10-13,18-19H2.
What are the key properties of (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol?
(3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol has a molecular weight of 580.54 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol is sourced from PubChem (CID 59834772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).