N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C29H37F3N6O4 — CID 58428817

IUPACN-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESC=C(O)C1CCC(C(=O)N2CCN(c3ccc(NC(=O)c4oc(N5CCCC(C)C5)nc4C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C29H37F3N6O4/c1-18-4-3-11-38(17-18)28-35-25(29(30,31)32)24(42-28)26(40)34-22-9-10-23(33-16-22)36-12-14-37(15-13-36)27(41)21-7-5-20(6-8-21)19(2)39/h9-10,16,18,20-21,39H,2-8,11-15,17H2,1H3,(H,34,40)
InChIKeyJOJMYXFNUJMNOX-UHFFFAOYSA-N
MW590.65 g/mol
LogP5.10
Rot. Bonds6

About N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 58428817) has the molecular formula C29H37F3N6O4 and a molecular weight of 590.65 g/mol. Its IUPAC name is N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID58428817
Molecular FormulaC29H37F3N6O4
Molecular Weight590.65 g/mol
Exact Mass590.28
IUPAC NameN-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESC=C(O)C1CCC(C(=O)N2CCN(c3ccc(NC(=O)c4oc(N5CCCC(C)C5)nc4C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C29H37F3N6O4/c1-18-4-3-11-38(17-18)28-35-25(29(30,31)32)24(42-28)26(40)34-22-9-10-23(33-16-22)36-12-14-37(15-13-36)27(41)21-7-5-20(6-8-21)19(2)39/h9-10,16,18,20-21,39H,2-8,11-15,17H2,1H3,(H,34,40)
InChIKeyJOJMYXFNUJMNOX-UHFFFAOYSA-N
XLogP5.10
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 58428817) is N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is C=C(O)C1CCC(C(=O)N2CCN(c3ccc(NC(=O)c4oc(N5CCCC(C)C5)nc4C(F)(F)F)cn3)CC2)CC1.
What is the InChIKey of N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is JOJMYXFNUJMNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O4/c1-18-4-3-11-38(17-18)28-35-25(29(30,31)32)24(42-28)26(40)34-22-9-10-23(33-16-22)36-12-14-37(15-13-36)27(41)21-7-5-20(6-8-21)19(2)39/h9-10,16,18,20-21,39H,2-8,11-15,17H2,1H3,(H,34,40).
What are the key properties of N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 590.65 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 58428817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).