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

C30H40F3N5O2 — CID 58464546

IUPACtrans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-3-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)CCC3CCCN(C)C3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H40F3N5O2/c1-19(2)35-28(40)24-8-4-7-22(24)16-26-25(30(31,32)33)17-34-29(37-26)36-23-12-10-21(11-13-23)27(39)14-9-20-6-5-15-38(3)18-20/h10-13,17,19-20,22,24H,4-9,14-16,18H2,1-3H3,(H,35,40)(H,34,36,37)/t20?,22-,24-/m0/s1
InChIKeyDNBOFPHURBDSQC-HEIGWGIGSA-N
MW559.68 g/mol
LogP6.03
Rot. Bonds10

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

trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-3-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464546) 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-3-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-3-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464546
Molecular FormulaC30H40F3N5O2
Molecular Weight559.68 g/mol
Exact Mass559.31
IUPAC Nametrans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-3-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)CCC3CCCN(C)C3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H40F3N5O2/c1-19(2)35-28(40)24-8-4-7-22(24)16-26-25(30(31,32)33)17-34-29(37-26)36-23-12-10-21(11-13-23)27(39)14-9-20-6-5-15-38(3)18-20/h10-13,17,19-20,22,24H,4-9,14-16,18H2,1-3H3,(H,35,40)(H,34,36,37)/t20?,22-,24-/m0/s1
InChIKeyDNBOFPHURBDSQC-HEIGWGIGSA-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-3-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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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-3-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-3-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464546) is trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-3-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-3-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-3-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)CCC3CCCN(C)C3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-3-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is DNBOFPHURBDSQC-HEIGWGIGSA-N. The full InChI is InChI=1S/C30H40F3N5O2/c1-19(2)35-28(40)24-8-4-7-22(24)16-26-25(30(31,32)33)17-34-29(37-26)36-23-12-10-21(11-13-23)27(39)14-9-20-6-5-15-38(3)18-20/h10-13,17,19-20,22,24H,4-9,14-16,18H2,1-3H3,(H,35,40)(H,34,36,37)/t20?,22-,24-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-3-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-3-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-3-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).