N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide

C27H31Cl2FN2O3 — CID 58009280

IUPACN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCOC1CCC(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)C(=O)Cc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C27H31Cl2FN2O3/c1-31(26(33)13-17-3-8-20(30)9-4-17)25-16-32(27(34)18-5-10-21(35-2)11-6-18)15-22(25)19-7-12-23(28)24(29)14-19/h3-4,7-9,12,14,18,21-22,25H,5-6,10-11,13,15-16H2,1-2H3/t18?,21?,22-,25+/m1/s1
InChIKeySVDLXZIWBAFBED-KUPLKFKISA-N
MW521.46 g/mol
LogP5.33
Rot. Bonds6

About N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide

N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 58009280) has the molecular formula C27H31Cl2FN2O3 and a molecular weight of 521.46 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID58009280
Molecular FormulaC27H31Cl2FN2O3
Molecular Weight521.46 g/mol
Exact Mass520.17
IUPAC NameN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCOC1CCC(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)C(=O)Cc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C27H31Cl2FN2O3/c1-31(26(33)13-17-3-8-20(30)9-4-17)25-16-32(27(34)18-5-10-21(35-2)11-6-18)15-22(25)19-7-12-23(28)24(29)14-19/h3-4,7-9,12,14,18,21-22,25H,5-6,10-11,13,15-16H2,1-2H3/t18?,21?,22-,25+/m1/s1
InChIKeySVDLXZIWBAFBED-KUPLKFKISA-N
XLogP5.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 58009286
(4-fluorophenyl) N-[(3S,4R)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58303151
N-[1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide
CID 67025691
N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide
CID 58009170
N-[(4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 143913097
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753255
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303007
N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide
CID 143912989
(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244731
(4-fluorophenyl) N-[1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 75988709
butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244852
[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 90185351

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide (CID 58009280) is N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide is COC1CCC(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)C(=O)Cc3ccc(F)cc3)C2)CC1.
What is the InChIKey of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is SVDLXZIWBAFBED-KUPLKFKISA-N. The full InChI is InChI=1S/C27H31Cl2FN2O3/c1-31(26(33)13-17-3-8-20(30)9-4-17)25-16-32(27(34)18-5-10-21(35-2)11-6-18)15-22(25)19-7-12-23(28)24(29)14-19/h3-4,7-9,12,14,18,21-22,25H,5-6,10-11,13,15-16H2,1-2H3/t18?,21?,22-,25+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 521.46 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 58009280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).