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

C34H47F3N6O2 — CID 58464650

IUPACtrans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]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)N3CCC(CC4CCN(C)CC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C34H47F3N6O2/c1-22(2)39-31(44)28-6-4-5-26(28)20-30-29(34(35,36)37)21-38-33(41-30)40-27-9-7-25(8-10-27)32(45)43-17-13-24(14-18-43)19-23-11-15-42(3)16-12-23/h7-10,21-24,26,28H,4-6,11-20H2,1-3H3,(H,39,44)(H,38,40,41)/t26-,28-/m0/s1
InChIKeyUAKHCMALTYFLQB-XCZPVHLTSA-N
MW628.78 g/mol
LogP6.31
Rot. Bonds9

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

trans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464650) has the molecular formula C34H47F3N6O2 and a molecular weight of 628.78 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464650
Molecular FormulaC34H47F3N6O2
Molecular Weight628.78 g/mol
Exact Mass628.37
IUPAC Nametrans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]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)N3CCC(CC4CCN(C)CC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C34H47F3N6O2/c1-22(2)39-31(44)28-6-4-5-26(28)20-30-29(34(35,36)37)21-38-33(41-30)40-27-9-7-25(8-10-27)32(45)43-17-13-24(14-18-43)19-23-11-15-42(3)16-12-23/h7-10,21-24,26,28H,4-6,11-20H2,1-3H3,(H,39,44)(H,38,40,41)/t26-,28-/m0/s1
InChIKeyUAKHCMALTYFLQB-XCZPVHLTSA-N
XLogP6.31
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]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

Unii-zsa4DW7ldj
CID 53354771
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
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
3-[(4-Methylpiperazin-1-Yl)methyl]-~{n}-[(4~{r})-4-Methyl-2-Pyrimidin-5-Yl-3,4-Dihydro-1~{h}-Isoquinolin-7-Yl]-5-(Trifluoromethyl)benzamide
CID 122197565
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
N-(2,6-dimethylphenyl)-4-[(5-methyl-4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 72725631
Flt3-IN-12
CID 155668690

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464650) is trans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]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-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]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)N3CCC(CC4CCN(C)CC4)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is UAKHCMALTYFLQB-XCZPVHLTSA-N. The full InChI is InChI=1S/C34H47F3N6O2/c1-22(2)39-31(44)28-6-4-5-26(28)20-30-29(34(35,36)37)21-38-33(41-30)40-27-9-7-25(8-10-27)32(45)43-17-13-24(14-18-43)19-23-11-15-42(3)16-12-23/h7-10,21-24,26,28H,4-6,11-20H2,1-3H3,(H,39,44)(H,38,40,41)/t26-,28-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 628.78 g/mol, XLogP of 6.31, 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-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).