N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide

C26H29ClFN3O3 — CID 169195425

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CO)CC4)cc3F)CC2)cc1Cl
InChIInChI=1S/C26H29ClFN3O3/c27-24-14-22(5-1-18(24)15-29)34-21-6-2-19(3-7-21)30-26(33)23-8-4-20(13-25(23)28)31-11-9-17(16-32)10-12-31/h1,4-5,8,13-14,17,19,21,32H,2-3,6-7,9-12,16H2,(H,30,33)
InChIKeyQHPCEYQKLJUZBH-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.68
Rot. Bonds6

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide (PubChem CID 169195425) has the molecular formula C26H29ClFN3O3 and a molecular weight of 485.99 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
PubChem CID169195425
Molecular FormulaC26H29ClFN3O3
Molecular Weight485.99 g/mol
Exact Mass485.19
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CO)CC4)cc3F)CC2)cc1Cl
InChIInChI=1S/C26H29ClFN3O3/c27-24-14-22(5-1-18(24)15-29)34-21-6-2-19(3-7-21)30-26(33)23-8-4-20(13-25(23)28)31-11-9-17(16-32)10-12-31/h1,4-5,8,13-14,17,19,21,32H,2-3,6-7,9-12,16H2,(H,30,33)
InChIKeyQHPCEYQKLJUZBH-UHFFFAOYSA-N
XLogP4.68
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 156550801
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-(2-hydroxyethyl)benzamide
CID 169195596
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-ethyl-5-fluoropyridine-3-carboxamide
CID 135296500
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 171081062
tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 134414517
5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide
CID 155212972
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 134413973
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
CID 176985852
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-piperidin-4-ylpiperidin-1-yl)pyridazine-3-carboxamide
CID 176985742
N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 166847328
5-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155212260

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide (CID 169195425) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CO)CC4)cc3F)CC2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The InChIKey is QHPCEYQKLJUZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O3/c27-24-14-22(5-1-18(24)15-29)34-21-6-2-19(3-7-21)30-26(33)23-8-4-20(13-25(23)28)31-11-9-17(16-32)10-12-31/h1,4-5,8,13-14,17,19,21,32H,2-3,6-7,9-12,16H2,(H,30,33).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide has a molecular weight of 485.99 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide is sourced from PubChem (CID 169195425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).