N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride

C27H28Cl3F6N3O2 — CID 86631339

IUPACN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C27H27Cl2F6N3O2.ClH/c1-37(24(39)17-10-18(26(30,31)32)13-19(11-17)27(33,34)35)23-6-9-38(25(40)15-4-7-36-8-5-15)14-20(23)16-2-3-21(28)22(29)12-16;/h2-3,10-13,15,20,23,36H,4-9,14H2,1H3;1H/t20-,23+;/m0./s1
InChIKeyHXUFHGVVXQKGPK-UULHHVIKSA-N
MW646.89 g/mol
LogP6.91
Rot. Bonds4

About N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride

N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride (PubChem CID 86631339) has the molecular formula C27H28Cl3F6N3O2 and a molecular weight of 646.89 g/mol. Its IUPAC name is N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
PubChem CID86631339
Molecular FormulaC27H28Cl3F6N3O2
Molecular Weight646.89 g/mol
Exact Mass645.12
IUPAC NameN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C27H27Cl2F6N3O2.ClH/c1-37(24(39)17-10-18(26(30,31)32)13-19(11-17)27(33,34)35)23-6-9-38(25(40)15-4-7-36-8-5-15)14-20(23)16-2-3-21(28)22(29)12-16;/h2-3,10-13,15,20,23,36H,4-9,14H2,1H3;1H/t20-,23+;/m0./s1
InChIKeyHXUFHGVVXQKGPK-UULHHVIKSA-N
XLogP6.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.89
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride (CID 86631339) is N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is HXUFHGVVXQKGPK-UULHHVIKSA-N. The full InChI is InChI=1S/C27H27Cl2F6N3O2.ClH/c1-37(24(39)17-10-18(26(30,31)32)13-19(11-17)27(33,34)35)23-6-9-38(25(40)15-4-7-36-8-5-15)14-20(23)16-2-3-21(28)22(29)12-16;/h2-3,10-13,15,20,23,36H,4-9,14H2,1H3;1H/t20-,23+;/m0./s1.
What are the key properties of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 646.89 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 86631339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).