N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide

C28H38F3N5O2 — CID 91087955

IUPACN-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide
SMILESCOc1cc(CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCCC2CCCCC2NC(C)=O)n1
InChIInChI=1S/C28H38F3N5O2/c1-19(37)33-23-10-4-3-8-21(23)9-7-11-24-22(28(29,30)31)17-32-27(34-24)35-25-13-12-20(16-26(25)38-2)18-36-14-5-6-15-36/h12-13,16-17,21,23H,3-11,14-15,18H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyZKQWZYVHAGFUJT-UHFFFAOYSA-N
MW533.64 g/mol
LogP5.86
Rot. Bonds10

About N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide

N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide (PubChem CID 91087955) has the molecular formula C28H38F3N5O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide
PubChem CID91087955
Molecular FormulaC28H38F3N5O2
Molecular Weight533.64 g/mol
Exact Mass533.30
IUPAC NameN-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide
SMILESCOc1cc(CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCCC2CCCCC2NC(C)=O)n1
InChIInChI=1S/C28H38F3N5O2/c1-19(37)33-23-10-4-3-8-21(23)9-7-11-24-22(28(29,30)31)17-32-27(34-24)35-25-13-12-20(16-26(25)38-2)18-36-14-5-6-15-36/h12-13,16-17,21,23H,3-11,14-15,18H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyZKQWZYVHAGFUJT-UHFFFAOYSA-N
XLogP5.86
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
CID 58201150
methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
CID 159880028
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46206682
N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
CID 58200959
4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58201158
4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58200999
3-methoxy-4-[[4-[[(1S,2S)-2-(3-methoxy-2-oxopropyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58200983
2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 157250754
methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate
CID 58286668
methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide
CID 159092387
4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 161406433

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide?
The IUPAC name of N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide (CID 91087955) is N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide?
The canonical SMILES for N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide is COc1cc(CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCCC2CCCCC2NC(C)=O)n1.
What is the InChIKey of N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide?
The InChIKey is ZKQWZYVHAGFUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N5O2/c1-19(37)33-23-10-4-3-8-21(23)9-7-11-24-22(28(29,30)31)17-32-27(34-24)35-25-13-12-20(16-26(25)38-2)18-36-14-5-6-15-36/h12-13,16-17,21,23H,3-11,14-15,18H2,1-2H3,(H,33,37)(H,32,34,35).
What are the key properties of N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide?
N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide has a molecular weight of 533.64 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide is sourced from PubChem (CID 91087955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).