1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C36H47F3N4O5 — CID 144968532

IUPAC1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C(=O)N(C)C)CC2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C36H47F3N4O5/c1-35(2,34(47)40(3)4)43-21-29(23-6-9-27(48-5)10-7-23)30(22-43)32(44)42-18-12-24(13-19-42)28-11-8-26(36(37,38)39)20-31(28)41-16-14-25(15-17-41)33(45)46/h6-11,20,24-25,29-30H,12-19,21-22H2,1-5H3,(H,45,46)/t29-,30?/m0/s1
InChIKeySXXQZMKOCRDCCI-UFXYQILXSA-N
MW672.79 g/mol
LogP5.30
Rot. Bonds8

About 1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 144968532) has the molecular formula C36H47F3N4O5 and a molecular weight of 672.79 g/mol. Its IUPAC name is 1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID144968532
Molecular FormulaC36H47F3N4O5
Molecular Weight672.79 g/mol
Exact Mass672.35
IUPAC Name1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C(=O)N(C)C)CC2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C36H47F3N4O5/c1-35(2,34(47)40(3)4)43-21-29(23-6-9-27(48-5)10-7-23)30(22-43)32(44)42-18-12-24(13-19-42)28-11-8-26(36(37,38)39)20-31(28)41-16-14-25(15-17-41)33(45)46/h6-11,20,24-25,29-30H,12-19,21-22H2,1-5H3,(H,45,46)/t29-,30?/m0/s1
InChIKeySXXQZMKOCRDCCI-UFXYQILXSA-N
XLogP5.30
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 163684639
1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 148623510
1-[2-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 155199397
1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 149090155
1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 144968486
1-[2-[(3S,5S)-1-[(4R)-1-(4,4-difluorocyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749115
1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid
CID 155199197
1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 155199239
ethyl 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550895
1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine
CID 155199274
1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749262
ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 155199270

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 144968532) is 1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COc1ccc([C@@H]2CN(C(C)(C)C(=O)N(C)C)CC2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1.
What is the InChIKey of 1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is SXXQZMKOCRDCCI-UFXYQILXSA-N. The full InChI is InChI=1S/C36H47F3N4O5/c1-35(2,34(47)40(3)4)43-21-29(23-6-9-27(48-5)10-7-23)30(22-43)32(44)42-18-12-24(13-19-42)28-11-8-26(36(37,38)39)20-31(28)41-16-14-25(15-17-41)33(45)46/h6-11,20,24-25,29-30H,12-19,21-22H2,1-5H3,(H,45,46)/t29-,30?/m0/s1.
What are the key properties of 1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 672.79 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144968532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).