[3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C28H28ClF2N3O2 — CID 155756106

IUPAC[3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cncc(-c3ccnc(C4CCC(F)(F)CC4)c3)c2)c(Cl)c1)N1CCC(O)CC1
InChIInChI=1S/C28H28ClF2N3O2/c29-25-14-20(27(36)34-11-6-23(35)7-12-34)1-2-24(25)22-13-21(16-32-17-22)19-5-10-33-26(15-19)18-3-8-28(30,31)9-4-18/h1-2,5,10,13-18,23,35H,3-4,6-9,11-12H2
InChIKeyPDJPGVDBNFDRPZ-UHFFFAOYSA-N
MW512.00 g/mol
LogP6.35
Rot. Bonds4

About [3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 155756106) has the molecular formula C28H28ClF2N3O2 and a molecular weight of 512.00 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID155756106
Molecular FormulaC28H28ClF2N3O2
Molecular Weight512.00 g/mol
Exact Mass511.18
IUPAC Name[3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cncc(-c3ccnc(C4CCC(F)(F)CC4)c3)c2)c(Cl)c1)N1CCC(O)CC1
InChIInChI=1S/C28H28ClF2N3O2/c29-25-14-20(27(36)34-11-6-23(35)7-12-34)1-2-24(25)22-13-21(16-32-17-22)19-5-10-33-26(15-19)18-3-8-28(30,31)9-4-18/h1-2,5,10,13-18,23,35H,3-4,6-9,11-12H2
InChIKeyPDJPGVDBNFDRPZ-UHFFFAOYSA-N
XLogP6.35
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.00
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 155756106) is [3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(-c2cncc(-c3ccnc(C4CCC(F)(F)CC4)c3)c2)c(Cl)c1)N1CCC(O)CC1.
What is the InChIKey of [3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is PDJPGVDBNFDRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N3O2/c29-25-14-20(27(36)34-11-6-23(35)7-12-34)1-2-24(25)22-13-21(16-32-17-22)19-5-10-33-26(15-19)18-3-8-28(30,31)9-4-18/h1-2,5,10,13-18,23,35H,3-4,6-9,11-12H2.
What are the key properties of [3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 512.00 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 155756106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).