1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride

C23H22Cl3F6N3O — CID 87317781

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride
SMILESCl.O=C1N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1[C@@H]1CCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21Cl2F6N3O.ClH/c24-18-2-1-14(9-19(18)25)17-11-32-4-3-20(17)34-6-5-33(21(34)35)12-13-7-15(22(26,27)28)10-16(8-13)23(29,30)31;/h1-2,7-10,17,20,32H,3-6,11-12H2;1H/t17-,20+;/m0./s1
InChIKeyQZJQVSXGHIADPC-YFUYRHFLSA-N
MW576.80 g/mol
LogP6.84
Rot. Bonds4

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride (PubChem CID 87317781) has the molecular formula C23H22Cl3F6N3O and a molecular weight of 576.80 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride
PubChem CID87317781
Molecular FormulaC23H22Cl3F6N3O
Molecular Weight576.80 g/mol
Exact Mass575.07
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride
SMILESCl.O=C1N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1[C@@H]1CCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21Cl2F6N3O.ClH/c24-18-2-1-14(9-19(18)25)17-11-32-4-3-20(17)34-6-5-33(21(34)35)12-13-7-15(22(26,27)28)10-16(8-13)23(29,30)31;/h1-2,7-10,17,20,32H,3-6,11-12H2;1H/t17-,20+;/m0./s1
InChIKeyQZJQVSXGHIADPC-YFUYRHFLSA-N
XLogP6.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.80
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride (CID 87317781) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride is Cl.O=C1N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1[C@@H]1CCNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride?
The InChIKey is QZJQVSXGHIADPC-YFUYRHFLSA-N. The full InChI is InChI=1S/C23H21Cl2F6N3O.ClH/c24-18-2-1-14(9-19(18)25)17-11-32-4-3-20(17)34-6-5-33(21(34)35)12-13-7-15(22(26,27)28)10-16(8-13)23(29,30)31;/h1-2,7-10,17,20,32H,3-6,11-12H2;1H/t17-,20+;/m0./s1.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride has a molecular weight of 576.80 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride is sourced from PubChem (CID 87317781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).