N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C30H22Cl2F6N2O3 — CID 87628356

IUPACN-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)c2cc3ccccc3o2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H22Cl2F6N2O3/c1-39(27(41)18-10-19(29(33,34)35)14-20(11-18)30(36,37)38)24-8-9-40(15-21(24)16-6-7-22(31)23(32)12-16)28(42)26-13-17-4-2-3-5-25(17)43-26/h2-7,10-14,21,24H,8-9,15H2,1H3/t21-,24+/m0/s1
InChIKeyIDQMZZMTXOOERM-XUZZJYLKSA-N
MW643.41 g/mol
LogP8.55
Rot. Bonds4

About N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87628356) has the molecular formula C30H22Cl2F6N2O3 and a molecular weight of 643.41 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID87628356
Molecular FormulaC30H22Cl2F6N2O3
Molecular Weight643.41 g/mol
Exact Mass642.09
IUPAC NameN-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)c2cc3ccccc3o2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H22Cl2F6N2O3/c1-39(27(41)18-10-19(29(33,34)35)14-20(11-18)30(36,37)38)24-8-9-40(15-21(24)16-6-7-22(31)23(32)12-16)28(42)26-13-17-4-2-3-5-25(17)43-26/h2-7,10-14,21,24H,8-9,15H2,1H3/t21-,24+/m0/s1
InChIKeyIDQMZZMTXOOERM-XUZZJYLKSA-N
XLogP8.55
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.41
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87628538
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91064698
N-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712
tert-butyl (3S,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91423345
N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629136
N-[(3R,4R)-1-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87627644
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87627490
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631339
tert-butyl 4-[4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 87627477
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631318
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 87628504
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
CID 86631392

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 87628356) is N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)c2cc3ccccc3o2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is IDQMZZMTXOOERM-XUZZJYLKSA-N. The full InChI is InChI=1S/C30H22Cl2F6N2O3/c1-39(27(41)18-10-19(29(33,34)35)14-20(11-18)30(36,37)38)24-8-9-40(15-21(24)16-6-7-22(31)23(32)12-16)28(42)26-13-17-4-2-3-5-25(17)43-26/h2-7,10-14,21,24H,8-9,15H2,1H3/t21-,24+/m0/s1.
What are the key properties of N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 643.41 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87628356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).