N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide

C26H32Cl2F3N3O3 — CID 143912989

IUPACN-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide
SMILESCN(C(=O)CCC(F)(F)F)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H32Cl2F3N3O3/c1-25(9-10-25)24(37)33-11-6-16(7-12-33)23(36)34-14-18(17-3-4-19(27)20(28)13-17)21(15-34)32(2)22(35)5-8-26(29,30)31/h3-4,13,16,18,21H,5-12,14-15H2,1-2H3/t18-,21?/m1/s1
InChIKeyABFYGCRLAWUBQL-ITUIMRKVSA-N
MW562.46 g/mol
LogP5.13
Rot. Bonds6

About N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide

N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide (PubChem CID 143912989) has the molecular formula C26H32Cl2F3N3O3 and a molecular weight of 562.46 g/mol. Its IUPAC name is N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide.

Molecular Properties

Compound NameN-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide
PubChem CID143912989
Molecular FormulaC26H32Cl2F3N3O3
Molecular Weight562.46 g/mol
Exact Mass561.18
IUPAC NameN-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide
SMILESCN(C(=O)CCC(F)(F)F)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H32Cl2F3N3O3/c1-25(9-10-25)24(37)33-11-6-16(7-12-33)23(36)34-14-18(17-3-4-19(27)20(28)13-17)21(15-34)32(2)22(35)5-8-26(29,30)31/h3-4,13,16,18,21H,5-12,14-15H2,1-2H3/t18-,21?/m1/s1
InChIKeyABFYGCRLAWUBQL-ITUIMRKVSA-N
XLogP5.13
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropylethyl N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67236718
N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-hydroxy-N-methylcyclohexane-1-carboxamide
CID 67025621
4-chloro-N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-3-ethyl-N-methylbenzamide
CID 67025671
[6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988757
4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide
CID 143913029
oxan-4-ylmethyl N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988837
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661
oxolan-3-ylmethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303131
N-[4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 87241696
[(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67237807
[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 90185351
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753255

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide?
The IUPAC name of N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide (CID 143912989) is N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide.
What is the SMILES notation for N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide?
The canonical SMILES for N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide is CN(C(=O)CCC(F)(F)F)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide?
The InChIKey is ABFYGCRLAWUBQL-ITUIMRKVSA-N. The full InChI is InChI=1S/C26H32Cl2F3N3O3/c1-25(9-10-25)24(37)33-11-6-16(7-12-33)23(36)34-14-18(17-3-4-19(27)20(28)13-17)21(15-34)32(2)22(35)5-8-26(29,30)31/h3-4,13,16,18,21H,5-12,14-15H2,1-2H3/t18-,21?/m1/s1.
What are the key properties of N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide?
N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide has a molecular weight of 562.46 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide is sourced from PubChem (CID 143912989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).