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

C38H52ClFN4O5 — CID 130195818

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-methylpiperidine-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-methylpiperidine-4-carboxamide (PubChem CID 130195818) has the molecular formula C38H52ClFN4O5 and a molecular weight of 699.31 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-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 130195818
• Molecular Formula: C38H52ClFN4O5
• Molecular Weight: 699.31 g/mol
• Exact Mass: 698.36
• IUPAC Name: 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
• SMILES: CNC(=O)C1CCN(c2cc(Cl)ccc2[C@H]2CN(C(=O)[C@]3(F)CN(C4CCC(OC)CC4)C[C@H]3c3ccc(OC)cc3)C[C@@H]2COC)CC1
• InChI: InChI=1S/C38H52ClFN4O5/c1-41-36(45)26-15-17-42(18-16-26)35-19-28(39)7-14-32(35)33-21-43(20-27(33)23-47-2)37(46)38(40)24-44(29-8-12-31(49-4)13-9-29)22-34(38)25-5-10-30(48-3)11-6-25/h5-7,10-11,14,19,26-27,29,31,33-34H,8-9,12-13,15-18,20-24H2,1-4H3,(H,41,45)/t27-,29?,31?,33+,34+,38+/m1/s1
• InChIKey: UMYVUMBPHGPWKW-NMBNDFPISA-N
• XLogP: 5.26
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.31
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methylpiperidine-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-methylpiperidine-4-carboxamide (CID 130195818) 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-methylpiperidine-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-methylpiperidine-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-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2cc(Cl)ccc2[C@H]2CN(C(=O)[C@]3(F)CN(C4CCC(OC)CC4)C[C@H]3c3ccc(OC)cc3)C[C@@H]2COC)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-methylpiperidine-4-carboxamide?

The InChIKey is UMYVUMBPHGPWKW-NMBNDFPISA-N. The full InChI is InChI=1S/C38H52ClFN4O5/c1-41-36(45)26-15-17-42(18-16-26)35-19-28(39)7-14-32(35)33-21-43(20-27(33)23-47-2)37(46)38(40)24-44(29-8-12-31(49-4)13-9-29)22-34(38)25-5-10-30(48-3)11-6-25/h5-7,10-11,14,19,26-27,29,31,33-34H,8-9,12-13,15-18,20-24H2,1-4H3,(H,41,45)/t27-,29?,31?,33+,34+,38+/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-methylpiperidine-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-methylpiperidine-4-carboxamide has a molecular weight of 699.31 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 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-methylpiperidine-4-carboxamide is sourced from PubChem (CID 130195818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).