N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide

C25H34F4N6O — CID 155791938

IUPACN-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
SMILESCn1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)n1
InChIInChI=1S/C25H34F4N6O/c1-34-30-17-21(33-34)16-23(36)32-20-4-9-24(26,10-5-20)12-15-35-13-7-18-2-3-19(6-11-25(27,28)29)31-22(18)8-14-35/h2-3,17,20H,4-16H2,1H3,(H,32,36)
InChIKeyKIRVGEZJDUEMOH-UHFFFAOYSA-N
MW510.58 g/mol
LogP3.51
Rot. Bonds8

About N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide

N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide (PubChem CID 155791938) has the molecular formula C25H34F4N6O and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
PubChem CID155791938
Molecular FormulaC25H34F4N6O
Molecular Weight510.58 g/mol
Exact Mass510.27
IUPAC NameN-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
SMILESCn1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)n1
InChIInChI=1S/C25H34F4N6O/c1-34-30-17-21(33-34)16-23(36)32-20-4-9-24(26,10-5-20)12-15-35-13-7-18-2-3-19(6-11-25(27,28)29)31-22(18)8-14-35/h2-3,17,20H,4-16H2,1H3,(H,32,36)
InChIKeyKIRVGEZJDUEMOH-UHFFFAOYSA-N
XLogP3.51
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide with MolForge

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Related Compounds

2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 155347479
N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 155791933
2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 156058363
2-(1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 156058472
2-(5-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 156058490
(5S)-5-{[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
CID 16190975
(2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138325
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138632
(2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139480
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide
CID 165139635
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139728
(2S,5S)-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139949

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?
The IUPAC name of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide (CID 155791938) is N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide.
What is the SMILES notation for N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?
The canonical SMILES for N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide is Cn1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)n1.
What is the InChIKey of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?
The InChIKey is KIRVGEZJDUEMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F4N6O/c1-34-30-17-21(33-34)16-23(36)32-20-4-9-24(26,10-5-20)12-15-35-13-7-18-2-3-19(6-11-25(27,28)29)31-22(18)8-14-35/h2-3,17,20H,4-16H2,1H3,(H,32,36).
What are the key properties of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?
N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide has a molecular weight of 510.58 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide is sourced from PubChem (CID 155791938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).