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

C32H43F3N6O2 — CID 58464603

IUPACtrans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylpiperidine-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(N4CCCCC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C32H43F3N6O2/c1-21(2)37-29(42)26-8-6-7-23(26)19-28-27(32(33,34)35)20-36-31(39-28)38-24-11-9-22(10-12-24)30(43)41-17-13-25(14-18-41)40-15-4-3-5-16-40/h9-12,20-21,23,25-26H,3-8,13-19H2,1-2H3,(H,37,42)(H,36,38,39)/t23-,26-/m0/s1
InChIKeyBPXBORRMIYACLO-OZXSUGGESA-N
MW600.73 g/mol
LogP5.81
Rot. Bonds8

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

trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464603) has the molecular formula C32H43F3N6O2 and a molecular weight of 600.73 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylpiperidine-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-piperidin-1-ylpiperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464603
Molecular FormulaC32H43F3N6O2
Molecular Weight600.73 g/mol
Exact Mass600.34
IUPAC Nametrans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylpiperidine-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(N4CCCCC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C32H43F3N6O2/c1-21(2)37-29(42)26-8-6-7-23(26)19-28-27(32(33,34)35)20-36-31(39-28)38-24-11-9-22(10-12-24)30(43)41-17-13-25(14-18-41)40-15-4-3-5-16-40/h9-12,20-21,23,25-26H,3-8,13-19H2,1-2H3,(H,37,42)(H,36,38,39)/t23-,26-/m0/s1
InChIKeyBPXBORRMIYACLO-OZXSUGGESA-N
XLogP5.81
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)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-(4-piperidin-1-ylpiperidine-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-piperidin-1-ylpiperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464603) is trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylpiperidine-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-piperidin-1-ylpiperidine-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-piperidin-1-ylpiperidine-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(N4CCCCC4)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is BPXBORRMIYACLO-OZXSUGGESA-N. The full InChI is InChI=1S/C32H43F3N6O2/c1-21(2)37-29(42)26-8-6-7-23(26)19-28-27(32(33,34)35)20-36-31(39-28)38-24-11-9-22(10-12-24)30(43)41-17-13-25(14-18-41)40-15-4-3-5-16-40/h9-12,20-21,23,25-26H,3-8,13-19H2,1-2H3,(H,37,42)(H,36,38,39)/t23-,26-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 600.73 g/mol, XLogP of 5.81, 8 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-piperidin-1-ylpiperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).