1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid

C38H44F6N4O3 — CID 134134664

IUPAC1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(C(=O)O)CC3)cn2)CC(C)(C)CC1
InChIInChI=1S/C38H44F6N4O3/c1-23(2)26-6-7-33(51-5)32(16-26)31-8-11-36(3,4)18-27(31)22-48(21-24-14-28(37(39,40)41)17-29(15-24)38(42,43)44)35-45-19-30(20-46-35)47-12-9-25(10-13-47)34(49)50/h6-7,14-17,19-20,23,25H,8-13,18,21-22H2,1-5H3,(H,49,50)
InChIKeyOKQODYWTVRTGNT-UHFFFAOYSA-N
MW718.78 g/mol
LogP9.62
Rot. Bonds10

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (PubChem CID 134134664) has the molecular formula C38H44F6N4O3 and a molecular weight of 718.78 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
PubChem CID134134664
Molecular FormulaC38H44F6N4O3
Molecular Weight718.78 g/mol
Exact Mass718.33
IUPAC Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(C(=O)O)CC3)cn2)CC(C)(C)CC1
InChIInChI=1S/C38H44F6N4O3/c1-23(2)26-6-7-33(51-5)32(16-26)31-8-11-36(3,4)18-27(31)22-48(21-24-14-28(37(39,40)41)17-29(15-24)38(42,43)44)35-45-19-30(20-46-35)47-12-9-25(10-13-47)34(49)50/h6-7,14-17,19-20,23,25H,8-13,18,21-22H2,1-5H3,(H,49,50)
InChIKeyOKQODYWTVRTGNT-UHFFFAOYSA-N
XLogP9.62
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.78
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (CID 134134664) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(C(=O)O)CC3)cn2)CC(C)(C)CC1.
What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The InChIKey is OKQODYWTVRTGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F6N4O3/c1-23(2)26-6-7-33(51-5)32(16-26)31-8-11-36(3,4)18-27(31)22-48(21-24-14-28(37(39,40)41)17-29(15-24)38(42,43)44)35-45-19-30(20-46-35)47-12-9-25(10-13-47)34(49)50/h6-7,14-17,19-20,23,25H,8-13,18,21-22H2,1-5H3,(H,49,50).
What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid has a molecular weight of 718.78 g/mol, XLogP of 9.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 134134664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).