1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol

C29H35FN2O2 — CID 22961035

IUPAC1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol
SMILESCC(CCN1CC=C(c2ccc(F)c3ccoc23)CC1)(c1ccccn1)C(O)C1CCCCC1
InChIInChI=1S/C29H35FN2O2/c1-29(26-9-5-6-16-31-26,28(33)22-7-3-2-4-8-22)15-19-32-17-12-21(13-18-32)23-10-11-25(30)24-14-20-34-27(23)24/h5-6,9-12,14,16,20,22,28,33H,2-4,7-8,13,15,17-19H2,1H3
InChIKeyFKPLPGCCINMDHS-UHFFFAOYSA-N
MW462.61 g/mol
LogP6.35
Rot. Bonds7

About 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol

1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol (PubChem CID 22961035) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol.

Molecular Properties

Compound Name1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol
PubChem CID22961035
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol
SMILESCC(CCN1CC=C(c2ccc(F)c3ccoc23)CC1)(c1ccccn1)C(O)C1CCCCC1
InChIInChI=1S/C29H35FN2O2/c1-29(26-9-5-6-16-31-26,28(33)22-7-3-2-4-8-22)15-19-32-17-12-21(13-18-32)23-10-11-25(30)24-14-20-34-27(23)24/h5-6,9-12,14,16,20,22,28,33H,2-4,7-8,13,15,17-19H2,1H3
InChIKeyFKPLPGCCINMDHS-UHFFFAOYSA-N
XLogP6.35
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

Pelecopan
CID 139560984
(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
5-[4-(6-fluoro-1-furan-3-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]-2-methoxybenzoic acid
CID 10139591
3-[4-(1-Furan-3-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-benzoic acid
CID 17964355
3-[(5E)-5-(1-benzofuran-3-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 46837513
4-(1-Benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide
CID 118730817
(2R)-2-[[6-(1-benzofuran-5-yl)-3-fluoro-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312771
2-[2-[[7-[2-(Aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559810
2-[2-[[7-[2-(Aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560260
2-[2-[[7-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560283
2-[2-[[7-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560356
2-[2-[[4-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
CID 139560361

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol?
The IUPAC name of 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol (CID 22961035) is 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol.
What is the SMILES notation for 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol?
The canonical SMILES for 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol is CC(CCN1CC=C(c2ccc(F)c3ccoc23)CC1)(c1ccccn1)C(O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol?
The InChIKey is FKPLPGCCINMDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-29(26-9-5-6-16-31-26,28(33)22-7-3-2-4-8-22)15-19-32-17-12-21(13-18-32)23-10-11-25(30)24-14-20-34-27(23)24/h5-6,9-12,14,16,20,22,28,33H,2-4,7-8,13,15,17-19H2,1H3.
What are the key properties of 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol?
1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol has a molecular weight of 462.61 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-ol is sourced from PubChem (CID 22961035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).