4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

C37H42F6N4O6 — CID 134575029

IUPAC4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCO)cn2)C[C@H](Cc2ccccc2)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C37H42F6N4O6/c1-2-28-18-29(19-30(16-23-6-4-3-5-7-23)47(28)35(51)53-31-10-8-25(9-11-31)33(49)50)46(34-44-20-32(21-45-34)52-13-12-48)22-24-14-26(36(38,39)40)17-27(15-24)37(41,42)43/h3-7,14-15,17,20-21,25,28-31,48H,2,8-13,16,18-19,22H2,1H3,(H,49,50)/t25?,28-,29?,30+,31?/m1/s1
InChIKeyWTNNZIZOLZHFNE-AWKHIZLCSA-N
MW752.75 g/mol
LogP7.53
Rot. Bonds12

About 4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 134575029) has the molecular formula C37H42F6N4O6 and a molecular weight of 752.75 g/mol. Its IUPAC name is 4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
PubChem CID134575029
Molecular FormulaC37H42F6N4O6
Molecular Weight752.75 g/mol
Exact Mass752.30
IUPAC Name4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCO)cn2)C[C@H](Cc2ccccc2)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C37H42F6N4O6/c1-2-28-18-29(19-30(16-23-6-4-3-5-7-23)47(28)35(51)53-31-10-8-25(9-11-31)33(49)50)46(34-44-20-32(21-45-34)52-13-12-48)22-24-14-26(36(38,39)40)17-27(15-24)37(41,42)43/h3-7,14-15,17,20-21,25,28-31,48H,2,8-13,16,18-19,22H2,1H3,(H,49,50)/t25?,28-,29?,30+,31?/m1/s1
InChIKeyWTNNZIZOLZHFNE-AWKHIZLCSA-N
XLogP7.53
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.75
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 134575029) is 4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCO)cn2)C[C@H](Cc2ccccc2)N1C(=O)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is WTNNZIZOLZHFNE-AWKHIZLCSA-N. The full InChI is InChI=1S/C37H42F6N4O6/c1-2-28-18-29(19-30(16-23-6-4-3-5-7-23)47(28)35(51)53-31-10-8-25(9-11-31)33(49)50)46(34-44-20-32(21-45-34)52-13-12-48)22-24-14-26(36(38,39)40)17-27(15-24)37(41,42)43/h3-7,14-15,17,20-21,25,28-31,48H,2,8-13,16,18-19,22H2,1H3,(H,49,50)/t25?,28-,29?,30+,31?/m1/s1.
What are the key properties of 4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 752.75 g/mol, XLogP of 7.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 134575029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).