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

C38H45F6N5O2 — CID 86682470

IUPAC4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(N5CC[C@H](O)C5)cn4)CC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2C(O)C1
InChIInChI=1S/C38H45F6N5O2/c1-36(2)17-28-31(29(51)18-36)30(22-7-12-37(40,41)13-8-22)32(33(39)23-3-5-25(6-4-23)38(42,43)44)34(47-28)24-9-14-48(15-10-24)35-45-19-26(20-46-35)49-16-11-27(50)21-49/h3-6,19-20,22,24,27,29,33,50-51H,7-18,21H2,1-2H3/t27-,29?,33?/m0/s1
InChIKeyKOIISDSKMAUNGJ-KIIYZTFASA-N
MW717.80 g/mol
LogP8.20
Rot. Bonds6

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

4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 86682470) has the molecular formula C38H45F6N5O2 and a molecular weight of 717.80 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID86682470
Molecular FormulaC38H45F6N5O2
Molecular Weight717.80 g/mol
Exact Mass717.35
IUPAC Name4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(N5CC[C@H](O)C5)cn4)CC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2C(O)C1
InChIInChI=1S/C38H45F6N5O2/c1-36(2)17-28-31(29(51)18-36)30(22-7-12-37(40,41)13-8-22)32(33(39)23-3-5-25(6-4-23)38(42,43)44)34(47-28)24-9-14-48(15-10-24)35-45-19-26(20-46-35)49-16-11-27(50)21-49/h3-6,19-20,22,24,27,29,33,50-51H,7-18,21H2,1-2H3/t27-,29?,33?/m0/s1
InChIKeyKOIISDSKMAUNGJ-KIIYZTFASA-N
XLogP8.20
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.80
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 86682470) is 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncc(N5CC[C@H](O)C5)cn4)CC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2C(O)C1.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is KOIISDSKMAUNGJ-KIIYZTFASA-N. The full InChI is InChI=1S/C38H45F6N5O2/c1-36(2)17-28-31(29(51)18-36)30(22-7-12-37(40,41)13-8-22)32(33(39)23-3-5-25(6-4-23)38(42,43)44)34(47-28)24-9-14-48(15-10-24)35-45-19-26(20-46-35)49-16-11-27(50)21-49/h3-6,19-20,22,24,27,29,33,50-51H,7-18,21H2,1-2H3/t27-,29?,33?/m0/s1.
What are the key properties of 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 717.80 g/mol, XLogP of 8.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 86682470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).