4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene

C31H37FN4O2 — CID 87885440

IUPAC4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(N=C=O)cc1.Cc1cccnc1C1(F)CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C21H26FN3O.C10H11NO/c1-15(2)17-6-8-18(9-7-17)24-20(26)25-13-10-21(22,11-14-25)19-16(3)5-4-12-23-19;1-8(2)9-3-5-10(6-4-9)11-7-12/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,24,26);3-6,8H,1-2H3
InChIKeyAUYYAMGXLSCOLL-UHFFFAOYSA-N
MW516.66 g/mol
LogP7.78
Rot. Bonds5

About 4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene

4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene (PubChem CID 87885440) has the molecular formula C31H37FN4O2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene.

Molecular Properties

Compound Name4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene
PubChem CID87885440
Molecular FormulaC31H37FN4O2
Molecular Weight516.66 g/mol
Exact Mass516.29
IUPAC Name4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(N=C=O)cc1.Cc1cccnc1C1(F)CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C21H26FN3O.C10H11NO/c1-15(2)17-6-8-18(9-7-17)24-20(26)25-13-10-21(22,11-14-25)19-16(3)5-4-12-23-19;1-8(2)9-3-5-10(6-4-9)11-7-12/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,24,26);3-6,8H,1-2H3
InChIKeyAUYYAMGXLSCOLL-UHFFFAOYSA-N
XLogP7.78
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-(4-cyanophenyl)-4-fluoro-4-(3-methyl-2-pyridinyl)piperidine-1-carboxamide
CID 11461873
4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11349537
4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-1-carboxamide
CID 71165123
azane;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(1S)-1-[5-chloro-6-(4-fluoropiperidin-4-yl)-3-pyridinyl]ethane-1,2-diol;1-isocyanato-4-(trifluoromethyl)benzene
CID 158896849
N-(4-propan-2-ylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3789678
4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane
CID 159531960
4-(3-chloro-2-pyridinyl)-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide;methane
CID 161177971
methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate
CID 136592617
4-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]piperazine-1-carboxamide
CID 21037631
3-(4-methylphenyl)-N-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91172790
N-(4-propan-2-ylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149206
N-(4-propan-2-ylphenyl)-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108979005

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene?
The IUPAC name of 4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene (CID 87885440) is 4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene.
What is the SMILES notation for 4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene?
The canonical SMILES for 4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene is CC(C)c1ccc(N=C=O)cc1.Cc1cccnc1C1(F)CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene?
The InChIKey is AUYYAMGXLSCOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O.C10H11NO/c1-15(2)17-6-8-18(9-7-17)24-20(26)25-13-10-21(22,11-14-25)19-16(3)5-4-12-23-19;1-8(2)9-3-5-10(6-4-9)11-7-12/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,24,26);3-6,8H,1-2H3.
What are the key properties of 4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene?
4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene has a molecular weight of 516.66 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene is sourced from PubChem (CID 87885440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).