(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide

C36H37Cl2F2N3O4 — CID 24742297

IUPAC(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C36H37Cl2F2N3O4/c1-45-16-2-3-22-4-11-30(37)24(17-22)20-43(25-7-8-25)36(44)29-19-41-15-14-28(29)23-5-9-26(10-6-23)46-21-27-18-33(42-47-27)34-31(39)12-13-32(40)35(34)38/h4-6,9-13,17-18,25,28-29,41H,2-3,7-8,14-16,19-21H2,1H3/t28-,29+/m1/s1
InChIKeyBIWLWXCWEBBLDR-WDYNHAJCSA-N
MW684.61 g/mol
LogP7.97
Rot. Bonds13

About (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide

(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 24742297) has the molecular formula C36H37Cl2F2N3O4 and a molecular weight of 684.61 g/mol. Its IUPAC name is (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID24742297
Molecular FormulaC36H37Cl2F2N3O4
Molecular Weight684.61 g/mol
Exact Mass683.21
IUPAC Name(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C36H37Cl2F2N3O4/c1-45-16-2-3-22-4-11-30(37)24(17-22)20-43(25-7-8-25)36(44)29-19-41-15-14-28(29)23-5-9-26(10-6-23)46-21-27-18-33(42-47-27)34-31(39)12-13-32(40)35(34)38/h4-6,9-13,17-18,25,28-29,41H,2-3,7-8,14-16,19-21H2,1H3/t28-,29+/m1/s1
InChIKeyBIWLWXCWEBBLDR-WDYNHAJCSA-N
XLogP7.97
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.61
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (CID 24742297) is (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1.
What is the InChIKey of (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is BIWLWXCWEBBLDR-WDYNHAJCSA-N. The full InChI is InChI=1S/C36H37Cl2F2N3O4/c1-45-16-2-3-22-4-11-30(37)24(17-22)20-43(25-7-8-25)36(44)29-19-41-15-14-28(29)23-5-9-26(10-6-23)46-21-27-18-33(42-47-27)34-31(39)12-13-32(40)35(34)38/h4-6,9-13,17-18,25,28-29,41H,2-3,7-8,14-16,19-21H2,1H3/t28-,29+/m1/s1.
What are the key properties of (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 684.61 g/mol, XLogP of 7.97, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 24742297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).