trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

C30H40F3N5O2 — CID 58464551

IUPACtrans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]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)CCC3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H40F3N5O2/c1-19(2)35-28(40)24-6-4-5-22(24)17-26-25(30(31,32)33)18-34-29(37-26)36-23-10-8-21(9-11-23)27(39)12-7-20-13-15-38(3)16-14-20/h8-11,18-20,22,24H,4-7,12-17H2,1-3H3,(H,35,40)(H,34,36,37)/t22-,24-/m0/s1
InChIKeyNAKZKAGLBPFUFT-UPVQGACJSA-N
MW559.68 g/mol
LogP6.03
Rot. Bonds10

About trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464551) has the molecular formula C30H40F3N5O2 and a molecular weight of 559.68 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464551
Molecular FormulaC30H40F3N5O2
Molecular Weight559.68 g/mol
Exact Mass559.31
IUPAC Nametrans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]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)CCC3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H40F3N5O2/c1-19(2)35-28(40)24-6-4-5-22(24)17-26-25(30(31,32)33)18-34-29(37-26)36-23-10-8-21(9-11-23)27(39)12-7-20-13-15-38(3)16-14-20/h8-11,18-20,22,24H,4-7,12-17H2,1-3H3,(H,35,40)(H,34,36,37)/t22-,24-/m0/s1
InChIKeyNAKZKAGLBPFUFT-UPVQGACJSA-N
XLogP6.03
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide with MolForge

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Related Compounds

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Type II inhibitor, 2
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Jnk-IN-2
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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464551) is trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]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-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]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)CCC3CCN(C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is NAKZKAGLBPFUFT-UPVQGACJSA-N. The full InChI is InChI=1S/C30H40F3N5O2/c1-19(2)35-28(40)24-6-4-5-22(24)17-26-25(30(31,32)33)18-34-29(37-26)36-23-10-8-21(9-11-23)27(39)12-7-20-13-15-38(3)16-14-20/h8-11,18-20,22,24H,4-7,12-17H2,1-3H3,(H,35,40)(H,34,36,37)/t22-,24-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 559.68 g/mol, XLogP of 6.03, 10 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-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).