[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid

C32H28F6N2O3 — CID 87540312

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(-c2cccnc2)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C32H28F6N2O3/c1-19(2)21-7-9-29(43-3)28(14-21)27-8-6-22(23-5-4-10-39-16-23)13-24(27)18-40(30(41)42)17-20-11-25(31(33,34)35)15-26(12-20)32(36,37)38/h4-16,19H,17-18H2,1-3H3,(H,41,42)
InChIKeyWNYWSOMPBHFWEW-UHFFFAOYSA-N
MW602.58 g/mol
LogP9.27
Rot. Bonds8

About [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid

[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid (PubChem CID 87540312) has the molecular formula C32H28F6N2O3 and a molecular weight of 602.58 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid
PubChem CID87540312
Molecular FormulaC32H28F6N2O3
Molecular Weight602.58 g/mol
Exact Mass602.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(-c2cccnc2)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C32H28F6N2O3/c1-19(2)21-7-9-29(43-3)28(14-21)27-8-6-22(23-5-4-10-39-16-23)13-24(27)18-40(30(41)42)17-20-11-25(31(33,34)35)15-26(12-20)32(36,37)38/h4-16,19H,17-18H2,1-3H3,(H,41,42)
InChIKeyWNYWSOMPBHFWEW-UHFFFAOYSA-N
XLogP9.27
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid (CID 87540312) is [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid is COc1ccc(C(C)C)cc1-c1ccc(-c2cccnc2)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid?
The InChIKey is WNYWSOMPBHFWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N2O3/c1-19(2)21-7-9-29(43-3)28(14-21)27-8-6-22(23-5-4-10-39-16-23)13-24(27)18-40(30(41)42)17-20-11-25(31(33,34)35)15-26(12-20)32(36,37)38/h4-16,19H,17-18H2,1-3H3,(H,41,42).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid?
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid has a molecular weight of 602.58 g/mol, XLogP of 9.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid is sourced from PubChem (CID 87540312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).