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

C36H44Cl3N5O2 — CID 24743415

IUPAC(3R,4S)-N-[[2-chloro-5-(propylaminomethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCCCNCc1ccc(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/C36H44Cl3N5O2/c1-3-12-40-18-24-4-8-31(37)26(17-24)21-44(27-6-7-27)36(45)30-20-41-13-10-29(30)25-5-9-34(42-19-25)43-14-11-28(22-43)46-35-32(38)15-23(2)16-33(35)39/h4-5,8-9,15-17,19,27-30,40-41H,3,6-7,10-14,18,20-22H2,1-2H3/t28-,29+,30-/m0/s1
InChIKeyNSGJAOWSPUMHCJ-JBOQNHBVSA-N
MW685.14 g/mol
LogP7.39
Rot. Bonds12

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

(3R,4S)-N-[[2-chloro-5-(propylaminomethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 24743415) has the molecular formula C36H44Cl3N5O2 and a molecular weight of 685.14 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-(propylaminomethyl)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(3R,4S)-N-[[2-chloro-5-(propylaminomethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
PubChem CID24743415
Molecular FormulaC36H44Cl3N5O2
Molecular Weight685.14 g/mol
Exact Mass683.26
IUPAC Name(3R,4S)-N-[[2-chloro-5-(propylaminomethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCCCNCc1ccc(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/C36H44Cl3N5O2/c1-3-12-40-18-24-4-8-31(37)26(17-24)21-44(27-6-7-27)36(45)30-20-41-13-10-29(30)25-5-9-34(42-19-25)43-14-11-28(22-43)46-35-32(38)15-23(2)16-33(35)39/h4-5,8-9,15-17,19,27-30,40-41H,3,6-7,10-14,18,20-22H2,1-2H3/t28-,29+,30-/m0/s1
InChIKeyNSGJAOWSPUMHCJ-JBOQNHBVSA-N
XLogP7.39
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.14
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-chloro-5-(propylaminomethyl)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 (3R,4S)-N-[[2-chloro-5-(propylaminomethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (CID 24743415) is (3R,4S)-N-[[2-chloro-5-(propylaminomethyl)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 (3R,4S)-N-[[2-chloro-5-(propylaminomethyl)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 (3R,4S)-N-[[2-chloro-5-(propylaminomethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is CCCNCc1ccc(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-[[2-chloro-5-(propylaminomethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The InChIKey is NSGJAOWSPUMHCJ-JBOQNHBVSA-N. The full InChI is InChI=1S/C36H44Cl3N5O2/c1-3-12-40-18-24-4-8-31(37)26(17-24)21-44(27-6-7-27)36(45)30-20-41-13-10-29(30)25-5-9-34(42-19-25)43-14-11-28(22-43)46-35-32(38)15-23(2)16-33(35)39/h4-5,8-9,15-17,19,27-30,40-41H,3,6-7,10-14,18,20-22H2,1-2H3/t28-,29+,30-/m0/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-(propylaminomethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-(propylaminomethyl)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 685.14 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[2-chloro-5-(propylaminomethyl)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 24743415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).