N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide

C30H39F9N4O2 — CID 162573108

IUPACN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(Cc3oc(C4=CC(C(F)(F)F)=CC(C)(C(F)(F)F)C4)nc3C(F)(F)F)CC2)C1
InChIInChI=1S/C30H39F9N4O2/c1-18-11-19(2)16-43(15-18)8-4-7-40-25(44)20-5-9-42(10-6-20)17-23-24(29(34,35)36)41-26(45-23)21-12-22(28(31,32)33)14-27(3,13-21)30(37,38)39/h12,14,18-20H,4-11,13,15-17H2,1-3H3,(H,40,44)/t18-,19+,27?
InChIKeyFBZDRNKBDSMAAJ-WEWIIKPSSA-N
MW658.65 g/mol
LogP7.23
Rot. Bonds8

About N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide

N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 162573108) has the molecular formula C30H39F9N4O2 and a molecular weight of 658.65 g/mol. Its IUPAC name is N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide
PubChem CID162573108
Molecular FormulaC30H39F9N4O2
Molecular Weight658.65 g/mol
Exact Mass658.29
IUPAC NameN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(Cc3oc(C4=CC(C(F)(F)F)=CC(C)(C(F)(F)F)C4)nc3C(F)(F)F)CC2)C1
InChIInChI=1S/C30H39F9N4O2/c1-18-11-19(2)16-43(15-18)8-4-7-40-25(44)20-5-9-42(10-6-20)17-23-24(29(34,35)36)41-26(45-23)21-12-22(28(31,32)33)14-27(3,13-21)30(37,38)39/h12,14,18-20H,4-11,13,15-17H2,1-3H3,(H,40,44)/t18-,19+,27?
InChIKeyFBZDRNKBDSMAAJ-WEWIIKPSSA-N
XLogP7.23
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide (CID 162573108) is N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide is C[C@@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(Cc3oc(C4=CC(C(F)(F)F)=CC(C)(C(F)(F)F)C4)nc3C(F)(F)F)CC2)C1.
What is the InChIKey of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide?
The InChIKey is FBZDRNKBDSMAAJ-WEWIIKPSSA-N. The full InChI is InChI=1S/C30H39F9N4O2/c1-18-11-19(2)16-43(15-18)8-4-7-40-25(44)20-5-9-42(10-6-20)17-23-24(29(34,35)36)41-26(45-23)21-12-22(28(31,32)33)14-27(3,13-21)30(37,38)39/h12,14,18-20H,4-11,13,15-17H2,1-3H3,(H,40,44)/t18-,19+,27?.
What are the key properties of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide?
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 658.65 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-[5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 162573108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).