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

C36H36Cl2F2N4O4 — CID 24742383

IUPAC(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCCC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C36H36Cl2F2N4O4/c1-2-33(45)42-17-21-3-10-29(37)23(15-21)19-44(24-6-7-24)36(46)28-18-41-14-13-27(28)22-4-8-25(9-5-22)47-20-26-16-32(43-48-26)34-30(39)11-12-31(40)35(34)38/h3-5,8-12,15-16,24,27-28,41H,2,6-7,13-14,17-20H2,1H3,(H,42,45)/t27-,28+/m1/s1
InChIKeyFHBDABTYQOIRQK-IZLXSDGUSA-N
MW697.61 g/mol
LogP7.42
Rot. Bonds12

About (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-[(propanoylamino)methyl]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-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 24742383) has the molecular formula C36H36Cl2F2N4O4 and a molecular weight of 697.61 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-[(propanoylamino)methyl]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-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID24742383
Molecular FormulaC36H36Cl2F2N4O4
Molecular Weight697.61 g/mol
Exact Mass696.21
IUPAC Name(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCCC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C36H36Cl2F2N4O4/c1-2-33(45)42-17-21-3-10-29(37)23(15-21)19-44(24-6-7-24)36(46)28-18-41-14-13-27(28)22-4-8-25(9-5-22)47-20-26-16-32(43-48-26)34-30(39)11-12-31(40)35(34)38/h3-5,8-12,15-16,24,27-28,41H,2,6-7,13-14,17-20H2,1H3,(H,42,45)/t27-,28+/m1/s1
InChIKeyFHBDABTYQOIRQK-IZLXSDGUSA-N
XLogP7.42
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.61
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(propanoylamino)methyl]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-[(propanoylamino)methyl]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-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (CID 24742383) is (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-[(propanoylamino)methyl]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-[(propanoylamino)methyl]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-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is CCC(=O)NCc1ccc(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-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is FHBDABTYQOIRQK-IZLXSDGUSA-N. The full InChI is InChI=1S/C36H36Cl2F2N4O4/c1-2-33(45)42-17-21-3-10-29(37)23(15-21)19-44(24-6-7-24)36(46)28-18-41-14-13-27(28)22-4-8-25(9-5-22)47-20-26-16-32(43-48-26)34-30(39)11-12-31(40)35(34)38/h3-5,8-12,15-16,24,27-28,41H,2,6-7,13-14,17-20H2,1H3,(H,42,45)/t27-,28+/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-[(propanoylamino)methyl]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-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 697.61 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 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-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 24742383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).