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

C26H20Cl2F6N4O4 — CID 87627490

IUPACN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)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)c2cc(=O)[nH]c(=O)[nH]2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Cl2F6N4O4/c1-37(22(40)13-6-14(25(29,30)31)9-15(7-13)26(32,33)34)20-4-5-38(23(41)19-10-21(39)36-24(42)35-19)11-16(20)12-2-3-17(27)18(28)8-12/h2-3,6-10,16,20H,4-5,11H2,1H3,(H2,35,36,39,42)/t16-,20+/m0/s1
InChIKeyBRUMAVSJRWYCRN-OXJNMPFZSA-N
MW637.36 g/mol
LogP5.18
Rot. Bonds4

About 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

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 (PubChem CID 87627490) has the molecular formula C26H20Cl2F6N4O4 and a molecular weight of 637.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID87627490
Molecular FormulaC26H20Cl2F6N4O4
Molecular Weight637.36 g/mol
Exact Mass636.08
IUPAC NameN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)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)c2cc(=O)[nH]c(=O)[nH]2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Cl2F6N4O4/c1-37(22(40)13-6-14(25(29,30)31)9-15(7-13)26(32,33)34)20-4-5-38(23(41)19-10-21(39)36-24(42)35-19)11-16(20)12-2-3-17(27)18(28)8-12/h2-3,6-10,16,20H,4-5,11H2,1H3,(H2,35,36,39,42)/t16-,20+/m0/s1
InChIKeyBRUMAVSJRWYCRN-OXJNMPFZSA-N
XLogP5.18
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.36
LogP ≤ 55.18
H-Bond Donors ≤ 52
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-[(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 (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-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410
N-[(3R,4R)-1-(1-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628356
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)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
CID 86631392
N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629136
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is BRUMAVSJRWYCRN-OXJNMPFZSA-N. The full InChI is InChI=1S/C26H20Cl2F6N4O4/c1-37(22(40)13-6-14(25(29,30)31)9-15(7-13)26(32,33)34)20-4-5-38(23(41)19-10-21(39)36-24(42)35-19)11-16(20)12-2-3-17(27)18(28)8-12/h2-3,6-10,16,20H,4-5,11H2,1H3,(H2,35,36,39,42)/t16-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 637.36 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87627490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).