1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide

C32H47F3N4O4 — CID 130195817

IUPAC1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCOC[C@H]1CN(C(=O)[C@@]2(OC)CCN(C3CCCC3)C2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C32H47F3N4O4/c1-36(2)29(40)22-11-14-37(15-12-22)28-17-24(32(33,34)35)9-10-26(28)27-19-39(18-23(27)20-42-3)30(41)31(43-4)13-16-38(21-31)25-7-5-6-8-25/h9-10,17,22-23,25,27H,5-8,11-16,18-21H2,1-4H3/t23-,27+,31-/m1/s1
InChIKeyLDPFKQFCNAGNMJ-JCNBKPKMSA-N
MW608.75 g/mol
LogP4.23
Rot. Bonds8

About 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide

1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 130195817) has the molecular formula C32H47F3N4O4 and a molecular weight of 608.75 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID130195817
Molecular FormulaC32H47F3N4O4
Molecular Weight608.75 g/mol
Exact Mass608.35
IUPAC Name1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCOC[C@H]1CN(C(=O)[C@@]2(OC)CCN(C3CCCC3)C2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C32H47F3N4O4/c1-36(2)29(40)22-11-14-37(15-12-22)28-17-24(32(33,34)35)9-10-26(28)27-19-39(18-23(27)20-42-3)30(41)31(43-4)13-16-38(21-31)25-7-5-6-8-25/h9-10,17,22-23,25,27H,5-8,11-16,18-21H2,1-4H3/t23-,27+,31-/m1/s1
InChIKeyLDPFKQFCNAGNMJ-JCNBKPKMSA-N
XLogP4.23
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.75
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid
CID 130195664
1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195458
1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195625
1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide
CID 130195892
1-[2-[(3S,4R)-4-(ethoxymethyl)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195613
1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 155199176
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-[(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
methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 163421396
1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195484
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide (CID 130195817) is 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide is COC[C@H]1CN(C(=O)[C@@]2(OC)CCN(C3CCCC3)C2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)N(C)C)CC1.
What is the InChIKey of 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is LDPFKQFCNAGNMJ-JCNBKPKMSA-N. The full InChI is InChI=1S/C32H47F3N4O4/c1-36(2)29(40)22-11-14-37(15-12-22)28-17-24(32(33,34)35)9-10-26(28)27-19-39(18-23(27)20-42-3)30(41)31(43-4)13-16-38(21-31)25-7-5-6-8-25/h9-10,17,22-23,25,27H,5-8,11-16,18-21H2,1-4H3/t23-,27+,31-/m1/s1.
What are the key properties of 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 608.75 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 130195817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).