1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol

C26H29ClF2N4O — CID 155966352

IUPAC1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol
SMILESOC1CCN(c2ccc(-c3nc(Cc4ccccc4Cl)n(CC4CCCC4(F)F)n3)cc2)CC1
InChIInChI=1S/C26H29ClF2N4O/c27-23-6-2-1-4-19(23)16-24-30-25(31-33(24)17-20-5-3-13-26(20,28)29)18-7-9-21(10-8-18)32-14-11-22(34)12-15-32/h1-2,4,6-10,20,22,34H,3,5,11-17H2
InChIKeyUXTLWQWCBTZANS-UHFFFAOYSA-N
MW486.99 g/mol
LogP5.59
Rot. Bonds6

About 1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol

1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol (PubChem CID 155966352) has the molecular formula C26H29ClF2N4O and a molecular weight of 486.99 g/mol. Its IUPAC name is 1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol
PubChem CID155966352
Molecular FormulaC26H29ClF2N4O
Molecular Weight486.99 g/mol
Exact Mass486.20
IUPAC Name1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol
SMILESOC1CCN(c2ccc(-c3nc(Cc4ccccc4Cl)n(CC4CCCC4(F)F)n3)cc2)CC1
InChIInChI=1S/C26H29ClF2N4O/c27-23-6-2-1-4-19(23)16-24-30-25(31-33(24)17-20-5-3-13-26(20,28)29)18-7-9-21(10-8-18)32-14-11-22(34)12-15-32/h1-2,4,6-10,20,22,34H,3,5,11-17H2
InChIKeyUXTLWQWCBTZANS-UHFFFAOYSA-N
XLogP5.59
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.99
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol?
The IUPAC name of 1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol (CID 155966352) is 1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol is OC1CCN(c2ccc(-c3nc(Cc4ccccc4Cl)n(CC4CCCC4(F)F)n3)cc2)CC1.
What is the InChIKey of 1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol?
The InChIKey is UXTLWQWCBTZANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N4O/c27-23-6-2-1-4-19(23)16-24-30-25(31-33(24)17-20-5-3-13-26(20,28)29)18-7-9-21(10-8-18)32-14-11-22(34)12-15-32/h1-2,4,6-10,20,22,34H,3,5,11-17H2.
What are the key properties of 1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol?
1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol has a molecular weight of 486.99 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol is sourced from PubChem (CID 155966352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).