1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one

C27H38F3N5O — CID 162036561

IUPAC1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one
SMILESCc1nc(CC(=O)CC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)n(C)n1
InChIInChI=1S/C27H38F3N5O/c1-19-31-26(34(2)33-19)18-24(36)17-21-5-3-20(4-6-21)10-14-35-15-11-22-7-8-23(9-13-27(28,29)30)32-25(22)12-16-35/h7-8,20-21H,3-6,9-18H2,1-2H3
InChIKeyYWSNEDYWINTDDN-UHFFFAOYSA-N
MW505.63 g/mol
LogP4.81
Rot. Bonds9

About 1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one

1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one (PubChem CID 162036561) has the molecular formula C27H38F3N5O and a molecular weight of 505.63 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one
PubChem CID162036561
Molecular FormulaC27H38F3N5O
Molecular Weight505.63 g/mol
Exact Mass505.30
IUPAC Name1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one
SMILESCc1nc(CC(=O)CC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)n(C)n1
InChIInChI=1S/C27H38F3N5O/c1-19-31-26(34(2)33-19)18-24(36)17-21-5-3-20(4-6-21)10-14-35-15-11-22-7-8-23(9-13-27(28,29)30)32-25(22)12-16-35/h7-8,20-21H,3-6,9-18H2,1-2H3
InChIKeyYWSNEDYWINTDDN-UHFFFAOYSA-N
XLogP4.81
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one with MolForge

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Related Compounds

2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 155791910
2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide
CID 155347507
1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one
CID 147701405
7-(2-cyclohexylethyl)-2-(3,3,4-trifluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
CID 155347183
7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide
CID 155347501
1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one
CID 159889327
1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
CID 162158332
7-fluoro-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 155791936
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one
CID 158614273
1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one
CID 158106700
7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
CID 155347322
1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one
CID 162136302

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one?
The IUPAC name of 1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one (CID 162036561) is 1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one?
The canonical SMILES for 1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one is Cc1nc(CC(=O)CC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)n(C)n1.
What is the InChIKey of 1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one?
The InChIKey is YWSNEDYWINTDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N5O/c1-19-31-26(34(2)33-19)18-24(36)17-21-5-3-20(4-6-21)10-14-35-15-11-22-7-8-23(9-13-27(28,29)30)32-25(22)12-16-35/h7-8,20-21H,3-6,9-18H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one?
1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one has a molecular weight of 505.63 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 162036561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).