[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone

C30H31F4N3O — CID 58523584

IUPAC[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c1N(Cc1cc(F)ccc1C(F)(F)F)CCCC2
InChIInChI=1S/C30H31F4N3O/c1-20-25(29(38)36-15-12-22(13-16-36)21-7-3-2-4-8-21)18-35-27-9-5-6-14-37(28(20)27)19-23-17-24(31)10-11-26(23)30(32,33)34/h2-4,7-8,10-11,17-18,22H,5-6,9,12-16,19H2,1H3
InChIKeyBOTFDQBYAUYZLR-UHFFFAOYSA-N
MW525.59 g/mol
LogP6.91
Rot. Bonds4

About [5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone

[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 58523584) has the molecular formula C30H31F4N3O and a molecular weight of 525.59 g/mol. Its IUPAC name is [5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID58523584
Molecular FormulaC30H31F4N3O
Molecular Weight525.59 g/mol
Exact Mass525.24
IUPAC Name[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c1N(Cc1cc(F)ccc1C(F)(F)F)CCCC2
InChIInChI=1S/C30H31F4N3O/c1-20-25(29(38)36-15-12-22(13-16-36)21-7-3-2-4-8-21)18-35-27-9-5-6-14-37(28(20)27)19-23-17-24(31)10-11-26(23)30(32,33)34/h2-4,7-8,10-11,17-18,22H,5-6,9,12-16,19H2,1H3
InChIKeyBOTFDQBYAUYZLR-UHFFFAOYSA-N
XLogP6.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 58327864
[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 70673156
4-(4-fluoro-2-methylanilino)-5-(4-phenylpiperidine-1-carbonyl)pyridine-2-sulfonamide
CID 118412514
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 24660150
[4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 124571570
(2-bromo-5-fluorophenyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 62070029
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
[6-chloro-4-(3-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412730
[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 134803111
(2,5-dimethylthiophen-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 24660786
4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid
CID 118412792
[6-chloro-4-(2-chloro-5-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412217

Frequently Asked Questions

What is the IUPAC name of [5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone (CID 58523584) is [5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone is Cc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c1N(Cc1cc(F)ccc1C(F)(F)F)CCCC2.
What is the InChIKey of [5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is BOTFDQBYAUYZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N3O/c1-20-25(29(38)36-15-12-22(13-16-36)21-7-3-2-4-8-21)18-35-27-9-5-6-14-37(28(20)27)19-23-17-24(31)10-11-26(23)30(32,33)34/h2-4,7-8,10-11,17-18,22H,5-6,9,12-16,19H2,1H3.
What are the key properties of [5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone?
[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 525.59 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58523584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).