1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide

C38H52F2N4O5 — CID 118551099

IUPAC1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide
SMILESCOCCN(C)C(=O)C1CCN(c2cc(F)ccc2C2CCN(C(=O)[C@]3(F)CN(C4CCOCC4)C[C@H]3c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C38H52F2N4O5/c1-41(20-23-47-2)36(45)29-12-16-42(17-13-29)35-24-30(39)6-9-33(35)27-10-18-43(19-11-27)37(46)38(40)26-44(31-14-21-49-22-15-31)25-34(38)28-4-7-32(48-3)8-5-28/h4-9,24,27,29,31,34H,10-23,25-26H2,1-3H3/t34-,38-/m0/s1
InChIKeyCLOCUOZTZKGPGO-UVNLRBHVSA-N
MW682.85 g/mol
LogP4.85
Rot. Bonds10

About 1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide

1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide (PubChem CID 118551099) has the molecular formula C38H52F2N4O5 and a molecular weight of 682.85 g/mol. Its IUPAC name is 1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide
PubChem CID118551099
Molecular FormulaC38H52F2N4O5
Molecular Weight682.85 g/mol
Exact Mass682.39
IUPAC Name1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide
SMILESCOCCN(C)C(=O)C1CCN(c2cc(F)ccc2C2CCN(C(=O)[C@]3(F)CN(C4CCOCC4)C[C@H]3c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C38H52F2N4O5/c1-41(20-23-47-2)36(45)29-12-16-42(17-13-29)35-24-30(39)6-9-33(35)27-10-18-43(19-11-27)37(46)38(40)26-44(31-14-21-49-22-15-31)25-34(38)28-4-7-32(48-3)8-5-28/h4-9,24,27,29,31,34H,10-23,25-26H2,1-3H3/t34-,38-/m0/s1
InChIKeyCLOCUOZTZKGPGO-UVNLRBHVSA-N
XLogP4.85
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.85
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide (CID 118551099) is 1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide is COCCN(C)C(=O)C1CCN(c2cc(F)ccc2C2CCN(C(=O)[C@]3(F)CN(C4CCOCC4)C[C@H]3c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of 1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is CLOCUOZTZKGPGO-UVNLRBHVSA-N. The full InChI is InChI=1S/C38H52F2N4O5/c1-41(20-23-47-2)36(45)29-12-16-42(17-13-29)35-24-30(39)6-9-33(35)27-10-18-43(19-11-27)37(46)38(40)26-44(31-14-21-49-22-15-31)25-34(38)28-4-7-32(48-3)8-5-28/h4-9,24,27,29,31,34H,10-23,25-26H2,1-3H3/t34-,38-/m0/s1.
What are the key properties of 1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide?
1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 682.85 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]phenyl]-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 118551099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).