1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one

C45H42F6N6O3S2 — CID 174659591

IUPAC1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one
SMILESO=C(C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)nc2)n1)C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C45H42F6N6O3S2/c46-44(47,48)39-19-17-29(23-52-39)42-54-33(27-61-42)35-15-7-9-21-56(35)37(25-59-31-11-3-1-4-12-31)41(58)38(26-60-32-13-5-2-6-14-32)57-22-10-8-16-36(57)34-28-62-43(55-34)30-18-20-40(53-24-30)45(49,50)51/h1-6,11-14,17-20,23-24,27-28,35-38H,7-10,15-16,21-22,25-26H2/t35-,36-,37?,38?/m1/s1
InChIKeyXOIATWJUNWTHGX-MNRXMJQWSA-N
MW892.99 g/mol
LogP10.98
Rot. Bonds14

About 1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one

1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one (PubChem CID 174659591) has the molecular formula C45H42F6N6O3S2 and a molecular weight of 892.99 g/mol. Its IUPAC name is 1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one
PubChem CID174659591
Molecular FormulaC45H42F6N6O3S2
Molecular Weight892.99 g/mol
Exact Mass892.27
IUPAC Name1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one
SMILESO=C(C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)nc2)n1)C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C45H42F6N6O3S2/c46-44(47,48)39-19-17-29(23-52-39)42-54-33(27-61-42)35-15-7-9-21-56(35)37(25-59-31-11-3-1-4-12-31)41(58)38(26-60-32-13-5-2-6-14-32)57-22-10-8-16-36(57)34-28-62-43(55-34)30-18-20-40(53-24-30)45(49,50)51/h1-6,11-14,17-20,23-24,27-28,35-38H,7-10,15-16,21-22,25-26H2/t35-,36-,37?,38?/m1/s1
InChIKeyXOIATWJUNWTHGX-MNRXMJQWSA-N
XLogP10.98
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.99
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one?
The IUPAC name of 1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one (CID 174659591) is 1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one.
What is the SMILES notation for 1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one?
The canonical SMILES for 1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one is O=C(C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)nc2)n1)C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of 1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one?
The InChIKey is XOIATWJUNWTHGX-MNRXMJQWSA-N. The full InChI is InChI=1S/C45H42F6N6O3S2/c46-44(47,48)39-19-17-29(23-52-39)42-54-33(27-61-42)35-15-7-9-21-56(35)37(25-59-31-11-3-1-4-12-31)41(58)38(26-60-32-13-5-2-6-14-32)57-22-10-8-16-36(57)34-28-62-43(55-34)30-18-20-40(53-24-30)45(49,50)51/h1-6,11-14,17-20,23-24,27-28,35-38H,7-10,15-16,21-22,25-26H2/t35-,36-,37?,38?/m1/s1.
What are the key properties of 1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one?
1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one has a molecular weight of 892.99 g/mol, XLogP of 10.98, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenoxy-2,4-bis[(2R)-2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]pentan-3-one is sourced from PubChem (CID 174659591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).