1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide

C39H54ClFN4O5 — CID 130195722

IUPAC1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCOC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCC(OC)CC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(Cl)cc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C39H54ClFN4O5/c1-42(2)37(46)27-16-18-43(19-17-27)36-20-29(40)8-15-33(36)34-22-44(21-28(34)24-48-3)38(47)39(41)25-45(30-9-13-32(50-5)14-10-30)23-35(39)26-6-11-31(49-4)12-7-26/h6-8,11-12,15,20,27-28,30,32,34-35H,9-10,13-14,16-19,21-25H2,1-5H3/t28-,30?,32?,34+,35+,39+/m1/s1
InChIKeyFWUFTCFIVMPVKU-KPMVUXDVSA-N
MW713.34 g/mol
LogP5.61
Rot. Bonds10

About 1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide

1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 130195722) has the molecular formula C39H54ClFN4O5 and a molecular weight of 713.34 g/mol. Its IUPAC name is 1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID130195722
Molecular FormulaC39H54ClFN4O5
Molecular Weight713.34 g/mol
Exact Mass712.38
IUPAC Name1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCOC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCC(OC)CC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(Cl)cc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C39H54ClFN4O5/c1-42(2)37(46)27-16-18-43(19-17-27)36-20-29(40)8-15-33(36)34-22-44(21-28(34)24-48-3)38(47)39(41)25-45(30-9-13-32(50-5)14-10-30)23-35(39)26-6-11-31(49-4)12-7-26/h6-8,11-12,15,20,27-28,30,32,34-35H,9-10,13-14,16-19,21-25H2,1-5H3/t28-,30?,32?,34+,35+,39+/m1/s1
InChIKeyFWUFTCFIVMPVKU-KPMVUXDVSA-N
XLogP5.61
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.34
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N-methylpiperidine-4-carboxamide
CID 130195818
1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-fluorophenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 130187102
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylic acid
CID 130195455
methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130195461
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186937
methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
CID 130187206
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195824
4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid
CID 130195878
1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195470
(2S,7S)-4-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-N,N-dimethyl-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxamide
CID 126748880
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126736898
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195519

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide (CID 130195722) is 1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide is COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCC(OC)CC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(Cl)cc1N1CCC(C(=O)N(C)C)CC1.
What is the InChIKey of 1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is FWUFTCFIVMPVKU-KPMVUXDVSA-N. The full InChI is InChI=1S/C39H54ClFN4O5/c1-42(2)37(46)27-16-18-43(19-17-27)36-20-29(40)8-15-33(36)34-22-44(21-28(34)24-48-3)38(47)39(41)25-45(30-9-13-32(50-5)14-10-30)23-35(39)26-6-11-31(49-4)12-7-26/h6-8,11-12,15,20,27-28,30,32,34-35H,9-10,13-14,16-19,21-25H2,1-5H3/t28-,30?,32?,34+,35+,39+/m1/s1.
What are the key properties of 1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 713.34 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 130195722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).