N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide

C29H31Cl3N4O3 — CID 68936677

IUPACN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3cc4cc(Cl)ccc4[nH]3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C29H31Cl3N4O3/c1-17(37)35-10-7-18(8-11-35)28(38)36-12-9-27(22(16-36)19-3-5-23(31)24(32)14-19)34(2)29(39)26-15-20-13-21(30)4-6-25(20)33-26/h3-6,13-15,18,22,27,33H,7-12,16H2,1-2H3/t22-,27+/m0/s1
InChIKeyILTLSOLCCOMRSQ-WXVAWEFUSA-N
MW589.95 g/mol
LogP5.84
Rot. Bonds4

About N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide (PubChem CID 68936677) has the molecular formula C29H31Cl3N4O3 and a molecular weight of 589.95 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide
PubChem CID68936677
Molecular FormulaC29H31Cl3N4O3
Molecular Weight589.95 g/mol
Exact Mass588.15
IUPAC NameN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3cc4cc(Cl)ccc4[nH]3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C29H31Cl3N4O3/c1-17(37)35-10-7-18(8-11-35)28(38)36-12-9-27(22(16-36)19-3-5-23(31)24(32)14-19)34(2)29(39)26-15-20-13-21(30)4-6-25(20)33-26/h3-6,13-15,18,22,27,33H,7-12,16H2,1-2H3/t22-,27+/m0/s1
InChIKeyILTLSOLCCOMRSQ-WXVAWEFUSA-N
XLogP5.84
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.95
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3,5-dichloro-N-methylbenzamide
CID 68930479
N-[(4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 71699788
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide
CID 68929074
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide
CID 68931912
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(dimethylamino)-N-methylbenzamide
CID 68932264
N-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-oxopropyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68937549
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide
CID 86631399
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87627321
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-thiomorpholin-4-ylbenzamide
CID 68939066
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrate
CID 68933174
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 68932399

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide (CID 68936677) is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide is CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3cc4cc(Cl)ccc4[nH]3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is ILTLSOLCCOMRSQ-WXVAWEFUSA-N. The full InChI is InChI=1S/C29H31Cl3N4O3/c1-17(37)35-10-7-18(8-11-35)28(38)36-12-9-27(22(16-36)19-3-5-23(31)24(32)14-19)34(2)29(39)26-15-20-13-21(30)4-6-25(20)33-26/h3-6,13-15,18,22,27,33H,7-12,16H2,1-2H3/t22-,27+/m0/s1.
What are the key properties of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide?
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 589.95 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-chloro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 68936677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).