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

C36H36Cl2F4N4O3 — CID 24742384

IUPAC(3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESO=C([C@H]1CNCC[C@@H]1c1ccc(OCc2cc(-c3c(F)ccc(F)c3Cl)no2)cc1)N(Cc1cc(CCNCC(F)F)ccc1Cl)C1CC1
InChIInChI=1S/C36H36Cl2F4N4O3/c37-29-8-1-21(11-13-44-18-33(41)42)15-23(29)19-46(24-4-5-24)36(47)28-17-43-14-12-27(28)22-2-6-25(7-3-22)48-20-26-16-32(45-49-26)34-30(39)9-10-31(40)35(34)38/h1-3,6-10,15-16,24,27-28,33,43-44H,4-5,11-14,17-20H2/t27-,28+/m1/s1
InChIKeyGWCJFSFZKYKVOR-IZLXSDGUSA-N
MW719.61 g/mol
LogP7.79
Rot. Bonds14

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

(3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 24742384) has the molecular formula C36H36Cl2F4N4O3 and a molecular weight of 719.61 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID24742384
Molecular FormulaC36H36Cl2F4N4O3
Molecular Weight719.61 g/mol
Exact Mass718.21
IUPAC Name(3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESO=C([C@H]1CNCC[C@@H]1c1ccc(OCc2cc(-c3c(F)ccc(F)c3Cl)no2)cc1)N(Cc1cc(CCNCC(F)F)ccc1Cl)C1CC1
InChIInChI=1S/C36H36Cl2F4N4O3/c37-29-8-1-21(11-13-44-18-33(41)42)15-23(29)19-46(24-4-5-24)36(47)28-17-43-14-12-27(28)22-2-6-25(7-3-22)48-20-26-16-32(45-49-26)34-30(39)9-10-31(40)35(34)38/h1-3,6-10,15-16,24,27-28,33,43-44H,4-5,11-14,17-20H2/t27-,28+/m1/s1
InChIKeyGWCJFSFZKYKVOR-IZLXSDGUSA-N
XLogP7.79
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.61
LogP ≤ 57.79
H-Bond Donors ≤ 52
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)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide (CID 24742384) is (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide is O=C([C@H]1CNCC[C@@H]1c1ccc(OCc2cc(-c3c(F)ccc(F)c3Cl)no2)cc1)N(Cc1cc(CCNCC(F)F)ccc1Cl)C1CC1.
What is the InChIKey of (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is GWCJFSFZKYKVOR-IZLXSDGUSA-N. The full InChI is InChI=1S/C36H36Cl2F4N4O3/c37-29-8-1-21(11-13-44-18-33(41)42)15-23(29)19-46(24-4-5-24)36(47)28-17-43-14-12-27(28)22-2-6-25(7-3-22)48-20-26-16-32(45-49-26)34-30(39)9-10-31(40)35(34)38/h1-3,6-10,15-16,24,27-28,33,43-44H,4-5,11-14,17-20H2/t27-,28+/m1/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 719.61 g/mol, XLogP of 7.79, 14 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-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 24742384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).