4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine

C31H33F7N4O — CID 11614196

IUPAC4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine
SMILESC[C@@H](O[C@H]1CCN(CC2CCN(c3ccncn3)CC2)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H33F7N4O/c1-20(23-14-24(30(33,34)35)16-25(15-23)31(36,37)38)43-28-9-11-41(18-27(28)22-2-4-26(32)5-3-22)17-21-7-12-42(13-8-21)29-6-10-39-19-40-29/h2-6,10,14-16,19-21,27-28H,7-9,11-13,17-18H2,1H3/t20-,27?,28+/m1/s1
InChIKeyHSWVWEIESRAACN-VDHQWJSESA-N
MW610.62 g/mol
LogP7.51
Rot. Bonds7

About 4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine

4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine (PubChem CID 11614196) has the molecular formula C31H33F7N4O and a molecular weight of 610.62 g/mol. Its IUPAC name is 4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine
PubChem CID11614196
Molecular FormulaC31H33F7N4O
Molecular Weight610.62 g/mol
Exact Mass610.25
IUPAC Name4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine
SMILESC[C@@H](O[C@H]1CCN(CC2CCN(c3ccncn3)CC2)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H33F7N4O/c1-20(23-14-24(30(33,34)35)16-25(15-23)31(36,37)38)43-28-9-11-41(18-27(28)22-2-4-26(32)5-3-22)17-21-7-12-42(13-8-21)29-6-10-39-19-40-29/h2-6,10,14-16,19-21,27-28H,7-9,11-13,17-18H2,1H3/t20-,27?,28+/m1/s1
InChIKeyHSWVWEIESRAACN-VDHQWJSESA-N
XLogP7.51
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine (CID 11614196) is 4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine is C[C@@H](O[C@H]1CCN(CC2CCN(c3ccncn3)CC2)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine?
The InChIKey is HSWVWEIESRAACN-VDHQWJSESA-N. The full InChI is InChI=1S/C31H33F7N4O/c1-20(23-14-24(30(33,34)35)16-25(15-23)31(36,37)38)43-28-9-11-41(18-27(28)22-2-4-26(32)5-3-22)17-21-7-12-42(13-8-21)29-6-10-39-19-40-29/h2-6,10,14-16,19-21,27-28H,7-9,11-13,17-18H2,1H3/t20-,27?,28+/m1/s1.
What are the key properties of 4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine?
4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine has a molecular weight of 610.62 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 11614196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).