1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide

C37H51FN4O6 — CID 126749147

IUPAC1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
SMILESCOC[C@H]1CN(C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1N1CCC(C(=O)NCCO)CC1
InChIInChI=1S/C37H51FN4O6/c1-46-24-27-20-42(22-33(27)31-8-5-28(38)19-35(31)40-14-9-26(10-15-40)36(44)39-13-16-43)37(45)34-23-41(29-11-17-48-18-12-29)21-32(34)25-3-6-30(47-2)7-4-25/h3-8,19,26-27,29,32-34,43H,9-18,20-24H2,1-2H3,(H,39,44)/t27-,32+,33+,34-/m1/s1
InChIKeyWJCZPHUVDHEROJ-WDJKZLNSSA-N
MW666.84 g/mol
LogP3.24
Rot. Bonds11

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

1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide (PubChem CID 126749147) has the molecular formula C37H51FN4O6 and a molecular weight of 666.84 g/mol. Its IUPAC name is 1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
PubChem CID126749147
Molecular FormulaC37H51FN4O6
Molecular Weight666.84 g/mol
Exact Mass666.38
IUPAC Name1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
SMILESCOC[C@H]1CN(C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1N1CCC(C(=O)NCCO)CC1
InChIInChI=1S/C37H51FN4O6/c1-46-24-27-20-42(22-33(27)31-8-5-28(38)19-35(31)40-14-9-26(10-15-40)36(44)39-13-16-43)37(45)34-23-41(29-11-17-48-18-12-29)21-32(34)25-3-6-30(47-2)7-4-25/h3-8,19,26-27,29,32-34,43H,9-18,20-24H2,1-2H3,(H,39,44)/t27-,32+,33+,34-/m1/s1
InChIKeyWJCZPHUVDHEROJ-WDJKZLNSSA-N
XLogP3.24
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.84
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 155199359
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)-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-[2-[(3S,4R)-1-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749498
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)-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
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)-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
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-[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-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 148623510

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide (CID 126749147) is 1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide is COC[C@H]1CN(C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1N1CCC(C(=O)NCCO)CC1.
What is the InChIKey of 1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide?
The InChIKey is WJCZPHUVDHEROJ-WDJKZLNSSA-N. The full InChI is InChI=1S/C37H51FN4O6/c1-46-24-27-20-42(22-33(27)31-8-5-28(38)19-35(31)40-14-9-26(10-15-40)36(44)39-13-16-43)37(45)34-23-41(29-11-17-48-18-12-29)21-32(34)25-3-6-30(47-2)7-4-25/h3-8,19,26-27,29,32-34,43H,9-18,20-24H2,1-2H3,(H,39,44)/t27-,32+,33+,34-/m1/s1.
What are the key properties of 1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide?
1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide has a molecular weight of 666.84 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 126749147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).