N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

C36H42Cl3N5O3 — CID 142696477

About N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 142696477) has the molecular formula C36H42Cl3N5O3 and a molecular weight of 699.12 g/mol. Its IUPAC name is N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 142696477
• Molecular Formula: C36H42Cl3N5O3
• Molecular Weight: 699.12 g/mol
• Exact Mass: 697.24
• IUPAC Name: N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
• SMILES: CCC(=O)NCc1ccc(Cl)c(CN(C(=O)C2CNCCC2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
• InChI: InChI=1S/C36H42Cl3N5O3/c1-3-34(45)42-17-23-4-8-30(37)25(16-23)20-44(26-6-7-26)36(46)29-19-40-12-10-28(29)24-5-9-33(41-18-24)43-13-11-27(21-43)47-35-31(38)14-22(2)15-32(35)39/h4-5,8-9,14-16,18,26-29,40H,3,6-7,10-13,17,19-21H2,1-2H3,(H,42,45)/t27-,28?,29?/m0/s1
• InChIKey: BLQRXEUSQPOXKW-VSPYUBNUSA-N
• XLogP: 6.92
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.12
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

The IUPAC name of N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (CID 142696477) is N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

The canonical SMILES for N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is CCC(=O)NCc1ccc(Cl)c(CN(C(=O)C2CNCCC2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1.

What is the InChIKey of N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

The InChIKey is BLQRXEUSQPOXKW-VSPYUBNUSA-N. The full InChI is InChI=1S/C36H42Cl3N5O3/c1-3-34(45)42-17-23-4-8-30(37)25(16-23)20-44(26-6-7-26)36(46)29-19-40-12-10-28(29)24-5-9-33(41-18-24)43-13-11-27(21-43)47-35-31(38)14-22(2)15-32(35)39/h4-5,8-9,14-16,18,26-29,40H,3,6-7,10-13,17,19-21H2,1-2H3,(H,42,45)/t27-,28?,29?/m0/s1.

What are the key properties of N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 699.12 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 142696477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).