(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

C36H42Cl3N5O3 — CID 24742221

IUPAC(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIInChI=1S/C36H42Cl3N5O3/c1-22-15-32(38)35(33(39)16-22)47-28-11-14-43(21-28)34-8-4-25(18-42-34)29-10-12-40-19-30(29)36(46)44(27-5-6-27)20-26-17-24(3-7-31(26)37)9-13-41-23(2)45/h3-4,7-8,15-18,27-30,40H,5-6,9-14,19-21H2,1-2H3,(H,41,45)/t28-,29+,30-/m0/s1
InChIKeyKBIXALAVFCUCBL-JBOQNHBVSA-N
MW699.12 g/mol
LogP6.57
Rot. Bonds11

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

(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 24742221) has the molecular formula C36H42Cl3N5O3 and a molecular weight of 699.12 g/mol. Its IUPAC name is (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
PubChem CID24742221
Molecular FormulaC36H42Cl3N5O3
Molecular Weight699.12 g/mol
Exact Mass697.24
IUPAC Name(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIInChI=1S/C36H42Cl3N5O3/c1-22-15-32(38)35(33(39)16-22)47-28-11-14-43(21-28)34-8-4-25(18-42-34)29-10-12-40-19-30(29)36(46)44(27-5-6-27)20-26-17-24(3-7-31(26)37)9-13-41-23(2)45/h3-4,7-8,15-18,27-30,40H,5-6,9-14,19-21H2,1-2H3,(H,41,45)/t28-,29+,30-/m0/s1
InChIKeyKBIXALAVFCUCBL-JBOQNHBVSA-N
XLogP6.57
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.12
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (CID 24742221) is (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]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 (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1.
What is the InChIKey of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The InChIKey is KBIXALAVFCUCBL-JBOQNHBVSA-N. The full InChI is InChI=1S/C36H42Cl3N5O3/c1-22-15-32(38)35(33(39)16-22)47-28-11-14-43(21-28)34-8-4-25(18-42-34)29-10-12-40-19-30(29)36(46)44(27-5-6-27)20-26-17-24(3-7-31(26)37)9-13-41-23(2)45/h3-4,7-8,15-18,27-30,40H,5-6,9-14,19-21H2,1-2H3,(H,41,45)/t28-,29+,30-/m0/s1.
What are the key properties of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]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 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]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 24742221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).