tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate

C31H41F3N2O4 — CID 68854054

IUPACtert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate
SMILESCOc1ccc(C(CN2CCN(C(=O)OC(C)(C)C)CC2)C2(O)CCCCC2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H41F3N2O4/c1-29(2,3)40-28(37)36-18-16-35(17-19-36)21-26(30(38)14-6-5-7-15-30)23-10-13-27(39-4)25(20-23)22-8-11-24(12-9-22)31(32,33)34/h8-13,20,26,38H,5-7,14-19,21H2,1-4H3
InChIKeyMTSDFHQFFQSGHF-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.71
Rot. Bonds6

About tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 68854054) has the molecular formula C31H41F3N2O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate
PubChem CID68854054
Molecular FormulaC31H41F3N2O4
Molecular Weight562.67 g/mol
Exact Mass562.30
IUPAC Nametert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate
SMILESCOc1ccc(C(CN2CCN(C(=O)OC(C)(C)C)CC2)C2(O)CCCCC2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H41F3N2O4/c1-29(2,3)40-28(37)36-18-16-35(17-19-36)21-26(30(38)14-6-5-7-15-30)23-10-13-27(39-4)25(20-23)22-8-11-24(12-9-22)31(32,33)34/h8-13,20,26,38H,5-7,14-19,21H2,1-4H3
InChIKeyMTSDFHQFFQSGHF-UHFFFAOYSA-N
XLogP6.71
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[1-[4-methoxy-3-(4-methylphenyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 143037078
tert-butyl 4-[2-[3-(4-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68855242
tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178149636
tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68854042
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852906
tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68855864
1-[1-[3-(3,4-dichlorophenyl)-4-methoxyphenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 59701316
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
CID 68862687
tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68854741
tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate (CID 68854054) is tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate is COc1ccc(C(CN2CCN(C(=O)OC(C)(C)C)CC2)C2(O)CCCCC2)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is MTSDFHQFFQSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N2O4/c1-29(2,3)40-28(37)36-18-16-35(17-19-36)21-26(30(38)14-6-5-7-15-30)23-10-13-27(39-4)25(20-23)22-8-11-24(12-9-22)31(32,33)34/h8-13,20,26,38H,5-7,14-19,21H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68854054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).