2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide

C31H33FN4O2 — CID 147804491

IUPAC2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCCCCC1)N(C(=O)CNc1ccc(C#N)cc1)c1cccc(F)c1
InChIInChI=1S/C31H33FN4O2/c1-22-9-6-7-14-28(22)30(31(38)35-26-11-4-2-3-5-12-26)36(27-13-8-10-24(32)19-27)29(37)21-34-25-17-15-23(20-33)16-18-25/h6-10,13-19,26,30,34H,2-5,11-12,21H2,1H3,(H,35,38)
InChIKeyHMDOSYIXSKOXLU-UHFFFAOYSA-N
MW512.63 g/mol
LogP6.03
Rot. Bonds8

About 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide

2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide (PubChem CID 147804491) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide
PubChem CID147804491
Molecular FormulaC31H33FN4O2
Molecular Weight512.63 g/mol
Exact Mass512.26
IUPAC Name2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCCCCC1)N(C(=O)CNc1ccc(C#N)cc1)c1cccc(F)c1
InChIInChI=1S/C31H33FN4O2/c1-22-9-6-7-14-28(22)30(31(38)35-26-11-4-2-3-5-12-26)36(27-13-8-10-24(32)19-27)29(37)21-34-25-17-15-23(20-33)16-18-25/h6-10,13-19,26,30,34H,2-5,11-12,21H2,1H3,(H,35,38)
InChIKeyHMDOSYIXSKOXLU-UHFFFAOYSA-N
XLogP6.03
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-(3-fluoro-N-(2-pyrrolidin-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 71457355
tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 163746579
tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
CID 123860596
2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 56646353
3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 130470358
2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-methylphenyl)-N-piperidin-4-ylacetamide
CID 71461016
N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide
CID 123315156
[4-[2-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]phenyl] acetate;[4-[2-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]phenyl] N,N-dimethylcarbamate;N-cyclohexyl-2-(3-fluoro-N-[2-(4-hydroxyphenyl)acetyl]anilino)-2-(2-methylphenyl)acetamide;2-(4-hydroxyphenyl)acetic acid
CID 161315225
2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide
CID 137496984
[(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid
CID 137496903
2-(3-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 56645149
N-cyclohexyl-2-(3-methyl-N-[2-(4-methylpyrazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
CID 123235406

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide (CID 147804491) is 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide is Cc1ccccc1C(C(=O)NC1CCCCCC1)N(C(=O)CNc1ccc(C#N)cc1)c1cccc(F)c1.
What is the InChIKey of 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide?
The InChIKey is HMDOSYIXSKOXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-22-9-6-7-14-28(22)30(31(38)35-26-11-4-2-3-5-12-26)36(27-13-8-10-24(32)19-27)29(37)21-34-25-17-15-23(20-33)16-18-25/h6-10,13-19,26,30,34H,2-5,11-12,21H2,1H3,(H,35,38).
What are the key properties of 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide?
2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide has a molecular weight of 512.63 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 147804491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).