N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide

C25H31FN4O — CID 164612087

IUPACN-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide
SMILESCc1nccc(N2CCCC3CC(C4(C(=O)Nc5ccc(F)cc5)CCC4)CCC32)n1
InChIInChI=1S/C25H31FN4O/c1-17-27-14-11-23(28-17)30-15-2-4-18-16-19(5-10-22(18)30)25(12-3-13-25)24(31)29-21-8-6-20(26)7-9-21/h6-9,11,14,18-19,22H,2-5,10,12-13,15-16H2,1H3,(H,29,31)
InChIKeyXZJKXGOWZFBPDZ-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.12
Rot. Bonds4

About N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide

N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide (PubChem CID 164612087) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide
PubChem CID164612087
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC NameN-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide
SMILESCc1nccc(N2CCCC3CC(C4(C(=O)Nc5ccc(F)cc5)CCC4)CCC32)n1
InChIInChI=1S/C25H31FN4O/c1-17-27-14-11-23(28-17)30-15-2-4-18-16-19(5-10-22(18)30)25(12-3-13-25)24(31)29-21-8-6-20(26)7-9-21/h6-9,11,14,18-19,22H,2-5,10,12-13,15-16H2,1H3,(H,29,31)
InChIKeyXZJKXGOWZFBPDZ-UHFFFAOYSA-N
XLogP5.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586857
(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586856
N-(4-fluorophenyl)-5-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide
CID 142580291
[1-(2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 62770947
methyl 2-[1-(2-methylpyrimidin-4-yl)piperidin-2-yl]acetate
CID 62771827
1-(2-methylpyrimidin-4-yl)piperidine-2-carboxamide
CID 110269417
N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate
CID 158723765
3-[1-(2-methylpyrimidin-4-yl)piperidin-2-yl]propanoic acid
CID 62785287
2-[(2S)-1-(2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-5-carboxamide
CID 124940784
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966542
N-[1-[(1aR,7bS)-3-(2-methylpyrimidin-4-yl)-1,1a,2,7b-tetrahydrocyclopropa[h][1,5]naphthyridin-6-yl]cyclopropyl]-4-fluorobenzamide;N-[1-[(1aS,7bR)-3-(2-methylpyrimidin-4-yl)-1,1a,2,7b-tetrahydrocyclopropa[h][1,5]naphthyridin-6-yl]cyclopropyl]-4-fluorobenzamide
CID 163913786
(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150994

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide (CID 164612087) is N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide is Cc1nccc(N2CCCC3CC(C4(C(=O)Nc5ccc(F)cc5)CCC4)CCC32)n1.
What is the InChIKey of N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide?
The InChIKey is XZJKXGOWZFBPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-17-27-14-11-23(28-17)30-15-2-4-18-16-19(5-10-22(18)30)25(12-3-13-25)24(31)29-21-8-6-20(26)7-9-21/h6-9,11,14,18-19,22H,2-5,10,12-13,15-16H2,1H3,(H,29,31).
What are the key properties of N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide?
N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 164612087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).