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

C35H41Cl3N4O4 — CID 24744683

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

(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 24744683) has the molecular formula C35H41Cl3N4O4 and a molecular weight of 688.10 g/mol. Its IUPAC name is (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 24744683
• Molecular Formula: C35H41Cl3N4O4
• Molecular Weight: 688.10 g/mol
• Exact Mass: 686.22
• IUPAC Name: (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4-hydroxypiperidine-3-carboxamide
• SMILES: COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
• InChI: InChI=1S/C35H41Cl3N4O4/c1-22-15-30(37)33(31(38)16-22)46-27-9-13-41(21-27)32-8-4-25(18-40-32)35(44)11-12-39-19-28(35)34(43)42(26-5-6-26)20-24-17-23(10-14-45-2)3-7-29(24)36/h3-4,7-8,15-18,26-28,39,44H,5-6,9-14,19-21H2,1-2H3/t27-,28-,35+/m1/s1
• InChIKey: ZYLYHIRSGOICHC-WCABBKOESA-N
• XLogP: 6.19
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.10
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4-hydroxypiperidine-3-carboxamide (CID 24744683) is (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4-hydroxypiperidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4-hydroxypiperidine-3-carboxamide is COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1.

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

The InChIKey is ZYLYHIRSGOICHC-WCABBKOESA-N. The full InChI is InChI=1S/C35H41Cl3N4O4/c1-22-15-30(37)33(31(38)16-22)46-27-9-13-41(21-27)32-8-4-25(18-40-32)35(44)11-12-39-19-28(35)34(43)42(26-5-6-26)20-24-17-23(10-14-45-2)3-7-29(24)36/h3-4,7-8,15-18,26-28,39,44H,5-6,9-14,19-21H2,1-2H3/t27-,28-,35+/m1/s1.

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

(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 688.10 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 24744683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).