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

C33H31Cl2F6N3O3 — CID 87627644

IUPACN-[(3R,4R)-1-(4-benzylmorpholine-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)C2CN(Cc3ccccc3)CCO2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H31Cl2F6N3O3/c1-42(30(45)22-13-23(32(36,37)38)16-24(14-22)33(39,40)41)28-9-10-44(18-25(28)21-7-8-26(34)27(35)15-21)31(46)29-19-43(11-12-47-29)17-20-5-3-2-4-6-20/h2-8,13-16,25,28-29H,9-12,17-19H2,1H3/t25-,28+,29?/m0/s1
InChIKeyCXCNWZKIYYBLDU-FFJXNCCFSA-N
MW702.52 g/mol
LogP7.39
Rot. Bonds6

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

N-[(3R,4R)-1-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87627644) has the molecular formula C33H31Cl2F6N3O3 and a molecular weight of 702.52 g/mol. Its IUPAC name is N-[(3R,4R)-1-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID87627644
Molecular FormulaC33H31Cl2F6N3O3
Molecular Weight702.52 g/mol
Exact Mass701.16
IUPAC NameN-[(3R,4R)-1-(4-benzylmorpholine-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)C2CN(Cc3ccccc3)CCO2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H31Cl2F6N3O3/c1-42(30(45)22-13-23(32(36,37)38)16-24(14-22)33(39,40)41)28-9-10-44(18-25(28)21-7-8-26(34)27(35)15-21)31(46)29-19-43(11-12-47-29)17-20-5-3-2-4-6-20/h2-8,13-16,25,28-29H,9-12,17-19H2,1H3/t25-,28+,29?/m0/s1
InChIKeyCXCNWZKIYYBLDU-FFJXNCCFSA-N
XLogP7.39
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.52
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
N-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631339
N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628356
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91064698
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
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-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87627490

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,4R)-1-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 87627644) is N-[(3R,4R)-1-(4-benzylmorpholine-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-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4R)-1-(4-benzylmorpholine-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)C2CN(Cc3ccccc3)CCO2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4R)-1-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is CXCNWZKIYYBLDU-FFJXNCCFSA-N. The full InChI is InChI=1S/C33H31Cl2F6N3O3/c1-42(30(45)22-13-23(32(36,37)38)16-24(14-22)33(39,40)41)28-9-10-44(18-25(28)21-7-8-26(34)27(35)15-21)31(46)29-19-43(11-12-47-29)17-20-5-3-2-4-6-20/h2-8,13-16,25,28-29H,9-12,17-19H2,1H3/t25-,28+,29?/m0/s1.
What are the key properties of N-[(3R,4R)-1-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[(3R,4R)-1-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 702.52 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87627644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).