(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

C36H44F4N4O3 — CID 126748880

IUPAC(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
SMILESCOc1ccc([C@@H]2CN(C3CCCC3)C[C@@]2(F)C(=O)N2CC3[C@H](C2)c2ccc(C(F)(F)F)cc2N2CCC(C(=O)N(C)C)C[C@@H]32)cc1
InChIInChI=1S/C36H44F4N4O3/c1-41(2)33(45)23-14-15-44-31(16-23)29-19-42(18-28(29)27-13-10-24(17-32(27)44)36(38,39)40)34(46)35(37)21-43(25-6-4-5-7-25)20-30(35)22-8-11-26(47-3)12-9-22/h8-13,17,23,25,28-31H,4-7,14-16,18-21H2,1-3H3/t23?,28-,29?,30+,31+,35+/m1/s1
InChIKeyNKIVFBQSTUAXIE-TUQGMEPLSA-N
MW656.77 g/mol
LogP5.69
Rot. Bonds5

About (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

(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 (PubChem CID 126748880) has the molecular formula C36H44F4N4O3 and a molecular weight of 656.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126748880
Molecular FormulaC36H44F4N4O3
Molecular Weight656.77 g/mol
Exact Mass656.33
IUPAC Name(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
SMILESCOc1ccc([C@@H]2CN(C3CCCC3)C[C@@]2(F)C(=O)N2CC3[C@H](C2)c2ccc(C(F)(F)F)cc2N2CCC(C(=O)N(C)C)C[C@@H]32)cc1
InChIInChI=1S/C36H44F4N4O3/c1-41(2)33(45)23-14-15-44-31(16-23)29-19-42(18-28(29)27-13-10-24(17-32(27)44)36(38,39)40)34(46)35(37)21-43(25-6-4-5-7-25)20-30(35)22-8-11-26(47-3)12-9-22/h8-13,17,23,25,28-31H,4-7,14-16,18-21H2,1-3H3/t23?,28-,29?,30+,31+,35+/m1/s1
InChIKeyNKIVFBQSTUAXIE-TUQGMEPLSA-N
XLogP5.69
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid
CID 126749178
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
1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126736886
1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 175042324
(2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid
CID 118551153
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186935
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride
CID 126736882
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
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
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-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylic acid
CID 130195455
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2CN(C3CCCC3)C[C@@]2(F)C(=O)N2CC3[C@H](C2)c2ccc(C(F)(F)F)cc2N2CCC(C(=O)N(C)C)C[C@@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is NKIVFBQSTUAXIE-TUQGMEPLSA-N. The full InChI is InChI=1S/C36H44F4N4O3/c1-41(2)33(45)23-14-15-44-31(16-23)29-19-42(18-28(29)27-13-10-24(17-32(27)44)36(38,39)40)34(46)35(37)21-43(25-6-4-5-7-25)20-30(35)22-8-11-26(47-3)12-9-22/h8-13,17,23,25,28-31H,4-7,14-16,18-21H2,1-3H3/t23?,28-,29?,30+,31+,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 656.77 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126748880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).