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]pyrimidine-5-carbonitrile

C35H37F6N5O — CID 56598780

IUPAC2-[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]pyrimidine-5-carbonitrile
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(C#N)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C35H37F6N5O/c1-33(2)15-25-28(26(47)16-33)27(21-7-11-34(37,38)12-8-21)29(30(36)22-3-5-24(6-4-22)35(39,40)41)31(45-25)23-9-13-46(14-10-23)32-43-18-20(17-42)19-44-32/h3-6,18-19,21,23,26,30,47H,7-16H2,1-2H3/t26-,30-/m0/s1
InChIKeyANPNVRIFRYOAPY-YZNIXAGQSA-N
MW657.70 g/mol
LogP8.50
Rot. Bonds5

About 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]pyrimidine-5-carbonitrile

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]pyrimidine-5-carbonitrile (PubChem CID 56598780) has the molecular formula C35H37F6N5O and a molecular weight of 657.70 g/mol. Its IUPAC name is 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]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[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]pyrimidine-5-carbonitrile
PubChem CID56598780
Molecular FormulaC35H37F6N5O
Molecular Weight657.70 g/mol
Exact Mass657.29
IUPAC Name2-[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]pyrimidine-5-carbonitrile
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(C#N)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C35H37F6N5O/c1-33(2)15-25-28(26(47)16-33)27(21-7-11-34(37,38)12-8-21)29(30(36)22-3-5-24(6-4-22)35(39,40)41)31(45-25)23-9-13-46(14-10-23)32-43-18-20(17-42)19-44-32/h3-6,18-19,21,23,26,30,47H,7-16H2,1-2H3/t26-,30-/m0/s1
InChIKeyANPNVRIFRYOAPY-YZNIXAGQSA-N
XLogP8.50
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]pyrimidine-5-carbonitrile?
The IUPAC name of 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]pyrimidine-5-carbonitrile (CID 56598780) is 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]pyrimidine-5-carbonitrile.
What is the SMILES notation for 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]pyrimidine-5-carbonitrile?
The canonical SMILES for 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]pyrimidine-5-carbonitrile is CC1(C)Cc2nc(C3CCN(c4ncc(C#N)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1.
What is the InChIKey of 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]pyrimidine-5-carbonitrile?
The InChIKey is ANPNVRIFRYOAPY-YZNIXAGQSA-N. The full InChI is InChI=1S/C35H37F6N5O/c1-33(2)15-25-28(26(47)16-33)27(21-7-11-34(37,38)12-8-21)29(30(36)22-3-5-24(6-4-22)35(39,40)41)31(45-25)23-9-13-46(14-10-23)32-43-18-20(17-42)19-44-32/h3-6,18-19,21,23,26,30,47H,7-16H2,1-2H3/t26-,30-/m0/s1.
What are the key properties of 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]pyrimidine-5-carbonitrile?
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]pyrimidine-5-carbonitrile has a molecular weight of 657.70 g/mol, XLogP of 8.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]pyrimidine-5-carbonitrile is sourced from PubChem (CID 56598780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).