3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile

C28H29F3N4O2 — CID 171658475

IUPAC3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESCOC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(=O)CC#N)CC1
InChIInChI=1S/C28H29F3N4O2/c1-18-21(5-4-6-23(18)28(29,30)31)19(2)34-25-10-14-33-24-8-7-20(17-22(24)25)27(37-3)11-15-35(16-12-27)26(36)9-13-32/h4-8,10,14,17,19H,9,11-12,15-16H2,1-3H3,(H,33,34)/t19-/m1/s1
InChIKeyPOVSQUOUSCDUMA-LJQANCHMSA-N
MW510.56 g/mol
LogP6.11
Rot. Bonds6

About 3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile

3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 171658475) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID171658475
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESCOC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(=O)CC#N)CC1
InChIInChI=1S/C28H29F3N4O2/c1-18-21(5-4-6-23(18)28(29,30)31)19(2)34-25-10-14-33-24-8-7-20(17-22(24)25)27(37-3)11-15-35(16-12-27)26(36)9-13-32/h4-8,10,14,17,19H,9,11-12,15-16H2,1-3H3,(H,33,34)/t19-/m1/s1
InChIKeyPOVSQUOUSCDUMA-LJQANCHMSA-N
XLogP6.11
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile (CID 171658475) is 3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile is COC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is POVSQUOUSCDUMA-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-18-21(5-4-6-23(18)28(29,30)31)19(2)34-25-10-14-33-24-8-7-20(17-22(24)25)27(37-3)11-15-35(16-12-27)26(36)9-13-32/h4-8,10,14,17,19H,9,11-12,15-16H2,1-3H3,(H,33,34)/t19-/m1/s1.
What are the key properties of 3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile?
3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 510.56 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 171658475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).