2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride

C31H34ClF6N3O3 — CID 21050488

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride
SMILESCl.O=C(NC1(c2ccccc2)CCC(N2CCN(C3=COCC=C3)CC2)CC1)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H33F6N3O3.ClH/c32-30(33,34)23-17-21(18-24(19-23)31(35,36)37)27(41)28(42)38-29(22-5-2-1-3-6-22)10-8-25(9-11-29)39-12-14-40(15-13-39)26-7-4-16-43-20-26;/h1-7,17-20,25,27,41H,8-16H2,(H,38,42);1H
InChIKeyAFVVCTHQCFFCKN-UHFFFAOYSA-N
MW646.07 g/mol
LogP6.18
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride

2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride (PubChem CID 21050488) has the molecular formula C31H34ClF6N3O3 and a molecular weight of 646.07 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride
PubChem CID21050488
Molecular FormulaC31H34ClF6N3O3
Molecular Weight646.07 g/mol
Exact Mass645.22
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride
SMILESCl.O=C(NC1(c2ccccc2)CCC(N2CCN(C3=COCC=C3)CC2)CC1)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H33F6N3O3.ClH/c32-30(33,34)23-17-21(18-24(19-23)31(35,36)37)27(41)28(42)38-29(22-5-2-1-3-6-22)10-8-25(9-11-29)39-12-14-40(15-13-39)26-7-4-16-43-20-26;/h1-7,17-20,25,27,41H,8-16H2,(H,38,42);1H
InChIKeyAFVVCTHQCFFCKN-UHFFFAOYSA-N
XLogP6.18
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.07
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride (CID 21050488) is 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride is Cl.O=C(NC1(c2ccccc2)CCC(N2CCN(C3=COCC=C3)CC2)CC1)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride?
The InChIKey is AFVVCTHQCFFCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N3O3.ClH/c32-30(33,34)23-17-21(18-24(19-23)31(35,36)37)27(41)28(42)38-29(22-5-2-1-3-6-22)10-8-25(9-11-29)39-12-14-40(15-13-39)26-7-4-16-43-20-26;/h1-7,17-20,25,27,41H,8-16H2,(H,38,42);1H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride?
2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride has a molecular weight of 646.07 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 21050488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).