4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C30H39F3N4O3 — CID 20794823

IUPAC4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(C)(C)C1CN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C30H39F3N4O3/c1-29(2,3)25-20-36(17-18-37(25)26(38)19-21-13-15-35(16-14-21)28(34)39)27(22-7-5-4-6-8-22)23-9-11-24(12-10-23)40-30(31,32)33/h4-12,21,25,27H,13-20H2,1-3H3,(H2,34,39)
InChIKeyCLYXDUMMOVDMQN-UHFFFAOYSA-N
MW560.66 g/mol
LogP5.41
Rot. Bonds6

About 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 20794823) has the molecular formula C30H39F3N4O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID20794823
Molecular FormulaC30H39F3N4O3
Molecular Weight560.66 g/mol
Exact Mass560.30
IUPAC Name4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(C)(C)C1CN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C30H39F3N4O3/c1-29(2,3)25-20-36(17-18-37(25)26(38)19-21-13-15-35(16-14-21)28(34)39)27(22-7-5-4-6-8-22)23-9-11-24(12-10-23)40-30(31,32)33/h4-12,21,25,27H,13-20H2,1-3H3,(H2,34,39)
InChIKeyCLYXDUMMOVDMQN-UHFFFAOYSA-N
XLogP5.41
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 20794823) is 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is CC(C)(C)C1CN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.
What is the InChIKey of 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is CLYXDUMMOVDMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N4O3/c1-29(2,3)25-20-36(17-18-37(25)26(38)19-21-13-15-35(16-14-21)28(34)39)27(22-7-5-4-6-8-22)23-9-11-24(12-10-23)40-30(31,32)33/h4-12,21,25,27H,13-20H2,1-3H3,(H2,34,39).
What are the key properties of 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 20794823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).