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

C28H36F3N5O2 — CID 58464597

IUPACtrans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)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)CC3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H36F3N5O2/c1-17(2)34-26(38)22-5-3-4-20(22)15-24-23(28(29,30)31)16-33-27(36-24)35-21-8-6-19(7-9-21)25(37)14-18-10-12-32-13-11-18/h6-9,16-18,20,22,32H,3-5,10-15H2,1-2H3,(H,34,38)(H,33,35,36)/t20-,22-/m0/s1
InChIKeyBANUOBVZJGKRMR-UNMCSNQZSA-N
MW531.62 g/mol
LogP5.29
Rot. Bonds9

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

trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464597) has the molecular formula C28H36F3N5O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464597
Molecular FormulaC28H36F3N5O2
Molecular Weight531.62 g/mol
Exact Mass531.28
IUPAC Nametrans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)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)CC3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H36F3N5O2/c1-17(2)34-26(38)22-5-3-4-20(22)15-24-23(28(29,30)31)16-33-27(36-24)35-21-8-6-19(7-9-21)25(37)14-18-10-12-32-13-11-18/h6-9,16-18,20,22,32H,3-5,10-15H2,1-2H3,(H,34,38)(H,33,35,36)/t20-,22-/m0/s1
InChIKeyBANUOBVZJGKRMR-UNMCSNQZSA-N
XLogP5.29
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide with MolForge

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Related Compounds

N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
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Type II inhibitor, 2
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N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
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Jnk-IN-2
CID 57340680
4-[(4-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzamide
CID 60138155
(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
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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
US10450297, Example 53
CID 57584626

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464597) is trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)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-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)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)CC3CCNCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is BANUOBVZJGKRMR-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H36F3N5O2/c1-17(2)34-26(38)22-5-3-4-20(22)15-24-23(28(29,30)31)16-33-27(36-24)35-21-8-6-19(7-9-21)25(37)14-18-10-12-32-13-11-18/h6-9,16-18,20,22,32H,3-5,10-15H2,1-2H3,(H,34,38)(H,33,35,36)/t20-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).