3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid

C41H42F6N4O2 — CID 140628414

IUPAC3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
SMILESCC1(C)CCc2c(nc(C3CCN(c4ncc(-c5cccc(C(=O)O)c5)cn4)CC3)c(Cc3ccc(C(F)(F)F)cc3F)c2C2CCC(F)(F)CC2)C1
InChIInChI=1S/C41H42F6N4O2/c1-39(2)13-10-31-34(21-39)50-36(25-11-16-51(17-12-25)38-48-22-29(23-49-38)26-4-3-5-28(18-26)37(52)53)32(35(31)24-8-14-40(43,44)15-9-24)19-27-6-7-30(20-33(27)42)41(45,46)47/h3-7,18,20,22-25H,8-17,19,21H2,1-2H3,(H,52,53)
InChIKeyDDLODONNNGQHJW-UHFFFAOYSA-N
MW736.80 g/mol
LogP10.18
Rot. Bonds7

About 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid

3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid (PubChem CID 140628414) has the molecular formula C41H42F6N4O2 and a molecular weight of 736.80 g/mol. Its IUPAC name is 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
PubChem CID140628414
Molecular FormulaC41H42F6N4O2
Molecular Weight736.80 g/mol
Exact Mass736.32
IUPAC Name3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
SMILESCC1(C)CCc2c(nc(C3CCN(c4ncc(-c5cccc(C(=O)O)c5)cn4)CC3)c(Cc3ccc(C(F)(F)F)cc3F)c2C2CCC(F)(F)CC2)C1
InChIInChI=1S/C41H42F6N4O2/c1-39(2)13-10-31-34(21-39)50-36(25-11-16-51(17-12-25)38-48-22-29(23-49-38)26-4-3-5-28(18-26)37(52)53)32(35(31)24-8-14-40(43,44)15-9-24)19-27-6-7-30(20-33(27)42)41(45,46)47/h3-7,18,20,22-25H,8-17,19,21H2,1-2H3,(H,52,53)
InChIKeyDDLODONNNGQHJW-UHFFFAOYSA-N
XLogP10.18
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]pentanoic acid
CID 56599045
(5S)-2-{1-[5-(3-Carboxyphenyl)pyrimidin-2-yl]piperidin-4-yl}-4-(4,4-difluorocyclohexyl)-3-{(S)-fluoro[4-(trifluoromethyl)phenyl]methyl}-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol
CID 71657276
4-(4-Amino-6-(4-(1-(2-(dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)pyrimidin-5-yl)benzoic acid
CID 89442898
2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 89524148
US9969726, Example 116
CID 118577130
US9969726, Example 69
CID 118577294
US9969726, Example 97
CID 118586367
US9969726, Example 82
CID 118586625
US9969726, Example 73
CID 118586633
US9969726, Example 79
CID 118586634
US9969726, Example 76
CID 118586637
US9969726, Example 81
CID 118586685

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid (CID 140628414) is 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid is CC1(C)CCc2c(nc(C3CCN(c4ncc(-c5cccc(C(=O)O)c5)cn4)CC3)c(Cc3ccc(C(F)(F)F)cc3F)c2C2CCC(F)(F)CC2)C1.
What is the InChIKey of 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid?
The InChIKey is DDLODONNNGQHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F6N4O2/c1-39(2)13-10-31-34(21-39)50-36(25-11-16-51(17-12-25)38-48-22-29(23-49-38)26-4-3-5-28(18-26)37(52)53)32(35(31)24-8-14-40(43,44)15-9-24)19-27-6-7-30(20-33(27)42)41(45,46)47/h3-7,18,20,22-25H,8-17,19,21H2,1-2H3,(H,52,53).
What are the key properties of 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid?
3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid has a molecular weight of 736.80 g/mol, XLogP of 10.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 140628414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).