(2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol

C31H31F3N4O2 — CID 11238143

IUPAC(2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol
SMILESO[C@@H](CNCC1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C31H31F3N4O2/c32-31(33,34)21-8-9-23-27(16-21)36-13-10-28(23)38-14-11-20(12-15-38)17-35-18-22(39)19-40-29-7-3-6-26-30(29)24-4-1-2-5-25(24)37-26/h1-10,13,16,20,22,35,37,39H,11-12,14-15,17-19H2/t22-/m0/s1
InChIKeyKMVVVVVTDHBTPT-QFIPXVFZSA-N
MW548.61 g/mol
LogP6.13
Rot. Bonds8

About (2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol

(2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol (PubChem CID 11238143) has the molecular formula C31H31F3N4O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is (2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol
PubChem CID11238143
Molecular FormulaC31H31F3N4O2
Molecular Weight548.61 g/mol
Exact Mass548.24
IUPAC Name(2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol
SMILESO[C@@H](CNCC1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C31H31F3N4O2/c32-31(33,34)21-8-9-23-27(16-21)36-13-10-28(23)38-14-11-20(12-15-38)17-35-18-22(39)19-40-29-7-3-6-26-30(29)24-4-1-2-5-25(24)37-26/h1-10,13,16,20,22,35,37,39H,11-12,14-15,17-19H2/t22-/m0/s1
InChIKeyKMVVVVVTDHBTPT-QFIPXVFZSA-N
XLogP6.13
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol?
The IUPAC name of (2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol (CID 11238143) is (2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol is O[C@@H](CNCC1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1)COc1cccc2[nH]c3ccccc3c12.
What is the InChIKey of (2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol?
The InChIKey is KMVVVVVTDHBTPT-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H31F3N4O2/c32-31(33,34)21-8-9-23-27(16-21)36-13-10-28(23)38-14-11-20(12-15-38)17-35-18-22(39)19-40-29-7-3-6-26-30(29)24-4-1-2-5-25(24)37-26/h1-10,13,16,20,22,35,37,39H,11-12,14-15,17-19H2/t22-/m0/s1.
What are the key properties of (2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol?
(2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol has a molecular weight of 548.61 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol is sourced from PubChem (CID 11238143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).