[3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C28H26ClF2N3O2 — CID 139350994

IUPAC[3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cnc(C3=CCC(F)(F)CC3)c(-c3ccncc3)c2)c(Cl)c1)N1CCC(O)CC1
InChIInChI=1S/C28H26ClF2N3O2/c29-25-16-20(27(36)34-13-7-22(35)8-14-34)1-2-23(25)21-15-24(18-5-11-32-12-6-18)26(33-17-21)19-3-9-28(30,31)10-4-19/h1-3,5-6,11-12,15-17,22,35H,4,7-10,13-14H2
InChIKeyTULTYPJWSZXIKB-UHFFFAOYSA-N
MW509.98 g/mol
LogP6.26
Rot. Bonds4

About [3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 139350994) has the molecular formula C28H26ClF2N3O2 and a molecular weight of 509.98 g/mol. Its IUPAC name is [3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID139350994
Molecular FormulaC28H26ClF2N3O2
Molecular Weight509.98 g/mol
Exact Mass509.17
IUPAC Name[3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cnc(C3=CCC(F)(F)CC3)c(-c3ccncc3)c2)c(Cl)c1)N1CCC(O)CC1
InChIInChI=1S/C28H26ClF2N3O2/c29-25-16-20(27(36)34-13-7-22(35)8-14-34)1-2-23(25)21-15-24(18-5-11-32-12-6-18)26(33-17-21)19-3-9-28(30,31)10-4-19/h1-3,5-6,11-12,15-17,22,35H,4,7-10,13-14H2
InChIKeyTULTYPJWSZXIKB-UHFFFAOYSA-N
XLogP6.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.98
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350964
(4-chloro-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 81226182
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 159709353
[3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 156741574
[4-[4-(2,4-dichlorophenyl)benzoyl]piperazin-1-yl]-(2-hydroxycyclopropyl)methanone
CID 155267687
(6-bromo-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 66462671
(2-bromo-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103752322
(4,4-difluoropiperidin-1-yl)-[6-(2-methyl-7-pyridin-4-yl-1-benzofuran-5-yl)-3-pyridinyl]methanone
CID 123753317
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-fluoro-3-hydroxypiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 158013856
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 139350994) is [3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(-c2cnc(C3=CCC(F)(F)CC3)c(-c3ccncc3)c2)c(Cl)c1)N1CCC(O)CC1.
What is the InChIKey of [3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is TULTYPJWSZXIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O2/c29-25-16-20(27(36)34-13-7-22(35)8-14-34)1-2-23(25)21-15-24(18-5-11-32-12-6-18)26(33-17-21)19-3-9-28(30,31)10-4-19/h1-3,5-6,11-12,15-17,22,35H,4,7-10,13-14H2.
What are the key properties of [3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 509.98 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 139350994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).