trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

C29H38F3N5O2 — CID 58464587

IUPACtrans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H38F3N5O2/c1-18(2)34-27(39)23-6-4-5-21(23)16-25-24(29(30,31)32)17-33-28(36-25)35-22-9-7-20(8-10-22)26(38)15-19-11-13-37(3)14-12-19/h7-10,17-19,21,23H,4-6,11-16H2,1-3H3,(H,34,39)(H,33,35,36)/t21-,23-/m0/s1
InChIKeyYUTYZBCBPNXTAO-GMAHTHKFSA-N
MW545.65 g/mol
LogP5.64
Rot. Bonds9

About trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464587) has the molecular formula C29H38F3N5O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464587
Molecular FormulaC29H38F3N5O2
Molecular Weight545.65 g/mol
Exact Mass545.30
IUPAC Nametrans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H38F3N5O2/c1-18(2)34-27(39)23-6-4-5-21(23)16-25-24(29(30,31)32)17-33-28(36-25)35-22-9-7-20(8-10-22)26(38)15-19-11-13-37(3)14-12-19/h7-10,17-19,21,23H,4-6,11-16H2,1-3H3,(H,34,39)(H,33,35,36)/t21-,23-/m0/s1
InChIKeyYUTYZBCBPNXTAO-GMAHTHKFSA-N
XLogP5.64
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide 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

Olorofim
CID 91885568
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
CID 11511524
Type II inhibitor, 2
CID 11518032
Aminopyrimidine amide, 13d
CID 16118739
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
Jnk-IN-2
CID 57340680
(2S,4R)-1-Acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 118948181
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 11669987
N-(2-(dimethylamino)ethyl)-2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 24780352
4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 25253525

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464587) is trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is YUTYZBCBPNXTAO-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H38F3N5O2/c1-18(2)34-27(39)23-6-4-5-21(23)16-25-24(29(30,31)32)17-33-28(36-25)35-22-9-7-20(8-10-22)26(38)15-19-11-13-37(3)14-12-19/h7-10,17-19,21,23H,4-6,11-16H2,1-3H3,(H,34,39)(H,33,35,36)/t21-,23-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).