4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide

C28H35FN4O3 — CID 143208558

IUPAC4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(C(C(O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)ccc1F
InChIInChI=1S/C28H35FN4O3/c1-18-16-21(6-7-24(18)29)31-28(36)33-14-10-20(11-15-33)26(27(34)35)32-12-8-19(9-13-32)23-17-30-25-5-3-2-4-22(23)25/h2-7,16-17,19-20,26-27,30,34-35H,8-15H2,1H3,(H,31,36)
InChIKeyCBWYKOHMYVNURO-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.42
Rot. Bonds5

About 4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide

4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide (PubChem CID 143208558) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
PubChem CID143208558
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(C(C(O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)ccc1F
InChIInChI=1S/C28H35FN4O3/c1-18-16-21(6-7-24(18)29)31-28(36)33-14-10-20(11-15-33)26(27(34)35)32-12-8-19(9-13-32)23-17-30-25-5-3-2-4-22(23)25/h2-7,16-17,19-20,26-27,30,34-35H,8-15H2,1H3,(H,31,36)
InChIKeyCBWYKOHMYVNURO-UHFFFAOYSA-N
XLogP4.42
TPSA91.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11656398
N-(3-chloro-4-methylphenyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide
CID 24612421
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 58617703
4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 159998443
2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 58617664
N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide
CID 159171557
4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 57344319
4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
CID 57344231
4-(1H-indol-3-yl)-N-pentan-3-ylpiperidine-1-carboxamide
CID 134001798
2-[1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 58617626
(2S)-N-(3,4-dimethoxyphenyl)-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanamide
CID 41414942
[4-(1H-indol-3-yl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 84559294

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide (CID 143208558) is 4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCC(C(C(O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)ccc1F.
What is the InChIKey of 4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide?
The InChIKey is CBWYKOHMYVNURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-18-16-21(6-7-24(18)29)31-28(36)33-14-10-20(11-15-33)26(27(34)35)32-12-8-19(9-13-32)23-17-30-25-5-3-2-4-22(23)25/h2-7,16-17,19-20,26-27,30,34-35H,8-15H2,1H3,(H,31,36).
What are the key properties of 4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide?
4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide has a molecular weight of 494.61 g/mol, XLogP of 4.42, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dihydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 143208558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).