ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate

C27H33F3N2O3 — CID 127052476

IUPACethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H33F3N2O3/c1-3-20(26(34)35-4-2)17-19-9-11-23(12-10-19)32-15-13-21(14-16-32)25(33)31-18-22-7-5-6-8-24(22)27(28,29)30/h5-12,20-21H,3-4,13-18H2,1-2H3,(H,31,33)
InChIKeySMOQZEPMTCPXNQ-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.37
Rot. Bonds9

About ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate

ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate (PubChem CID 127052476) has the molecular formula C27H33F3N2O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate
PubChem CID127052476
Molecular FormulaC27H33F3N2O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Nameethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H33F3N2O3/c1-3-20(26(34)35-4-2)17-19-9-11-23(12-10-19)32-15-13-21(14-16-32)25(33)31-18-22-7-5-6-8-24(22)27(28,29)30/h5-12,20-21H,3-4,13-18H2,1-2H3,(H,31,33)
InChIKeySMOQZEPMTCPXNQ-UHFFFAOYSA-N
XLogP5.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Piminodine
CID 21950
Ethyl 1-((4-acetamidophenyl)methyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23723457
Ethyl 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-4-phenylpiperidine-4-carboxylate
CID 4914426
2-methyl-N-{4-methyl-3-[1-(3-{[(2S)-2-phenylpropanoyl]-amino}propyl)-4-piperidinyl]phenyl}propanamide
CID 10456385
2-methyl-N-{4-methyl-3-[1-(3-{[(2R)-2-phenylpropanoyl]-amino}propyl)-4-piperidinyl]phenyl}propanamide
CID 16756184
(2S)-2-(4-fluorophenyl)-N-(3-{4-[5-(isobutyrylamino)-2-methylphenyl]-1-piperidinyl}propyl)propanamide
CID 16756185
(2R)-2-(4-fluorophenyl)-N-(3-{4-[5-(isobutyrylamino)-2-methylphenyl]-1-piperidinyl}propyl)propanamide
CID 16756186
26-Methyl-10-oxa-20,26-diazatetracyclo[19.2.2.14,7.02,8]hexacosa-1(23),21,24-triene-11,19-dione
CID 44413825
27-Methyl-10-oxa-21,27-diazatetracyclo[20.2.2.14,7.02,8]heptacosa-1(24),22,25-triene-11,20-dione
CID 44413826
29-Methyl-10-oxa-23,29-diazatetracyclo[22.2.2.14,7.02,8]nonacosa-1(26),24,27-triene-11,22-dione
CID 44413836
25-Methyl-10-oxa-19,25-diazatetracyclo[18.2.2.14,7.02,8]pentacosa-1(22),20,23-triene-11,18-dione
CID 44413959
2-methyl-N-(4-methyl-3-(morpholinomethyl)-5-(trifluoromethyl)phenyl)cyclohexanecarboxamide
CID 45484669

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate (CID 127052476) is ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate?
The InChIKey is SMOQZEPMTCPXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O3/c1-3-20(26(34)35-4-2)17-19-9-11-23(12-10-19)32-15-13-21(14-16-32)25(33)31-18-22-7-5-6-8-24(22)27(28,29)30/h5-12,20-21H,3-4,13-18H2,1-2H3,(H,31,33).
What are the key properties of ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate?
ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate has a molecular weight of 490.57 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate is sourced from PubChem (CID 127052476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).