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

C37H36Cl2F2N4O4 — CID 24742304

IUPAC(3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCC(c1cc(C(=O)NC2CC2)ccc1Cl)N(C(=O)[C@H]1CNCC[C@@H]1c1ccc(OCc2cc(-c3c(F)ccc(F)c3Cl)no2)cc1)C1CC1
InChIInChI=1S/C37H36Cl2F2N4O4/c1-20(28-16-22(4-11-30(28)38)36(46)43-23-5-6-23)45(24-7-8-24)37(47)29-18-42-15-14-27(29)21-2-9-25(10-3-21)48-19-26-17-33(44-49-26)34-31(40)12-13-32(41)35(34)39/h2-4,9-13,16-17,20,23-24,27,29,42H,5-8,14-15,18-19H2,1H3,(H,43,46)/t20?,27-,29+/m1/s1
InChIKeyAPSSLTHQHIMAFN-DLOYZTDZSA-N
MW709.62 g/mol
LogP7.84
Rot. Bonds11

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

(3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 24742304) has the molecular formula C37H36Cl2F2N4O4 and a molecular weight of 709.62 g/mol. Its IUPAC name is (3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-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-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID24742304
Molecular FormulaC37H36Cl2F2N4O4
Molecular Weight709.62 g/mol
Exact Mass708.21
IUPAC Name(3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCC(c1cc(C(=O)NC2CC2)ccc1Cl)N(C(=O)[C@H]1CNCC[C@@H]1c1ccc(OCc2cc(-c3c(F)ccc(F)c3Cl)no2)cc1)C1CC1
InChIInChI=1S/C37H36Cl2F2N4O4/c1-20(28-16-22(4-11-30(28)38)36(46)43-23-5-6-23)45(24-7-8-24)37(47)29-18-42-15-14-27(29)21-2-9-25(10-3-21)48-19-26-17-33(44-49-26)34-31(40)12-13-32(41)35(34)39/h2-4,9-13,16-17,20,23-24,27,29,42H,5-8,14-15,18-19H2,1H3,(H,43,46)/t20?,27-,29+/m1/s1
InChIKeyAPSSLTHQHIMAFN-DLOYZTDZSA-N
XLogP7.84
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.62
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-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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Related Compounds

CID 24742297
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CID 24743241
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CID 52946692
CID 52946692
CID 52945480
CID 52945480
CID 178305532
CID 178305532
CID 178313065
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CID 178314667
CID 178314667
CID 24742217
CID 24742217
CID 24742381
CID 24742381
CID 24742382
CID 24742382

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-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-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide (CID 24742304) is (3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-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-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-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-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide is CC(c1cc(C(=O)NC2CC2)ccc1Cl)N(C(=O)[C@H]1CNCC[C@@H]1c1ccc(OCc2cc(-c3c(F)ccc(F)c3Cl)no2)cc1)C1CC1.
What is the InChIKey of (3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is APSSLTHQHIMAFN-DLOYZTDZSA-N. The full InChI is InChI=1S/C37H36Cl2F2N4O4/c1-20(28-16-22(4-11-30(28)38)36(46)43-23-5-6-23)45(24-7-8-24)37(47)29-18-42-15-14-27(29)21-2-9-25(10-3-21)48-19-26-17-33(44-49-26)34-31(40)12-13-32(41)35(34)39/h2-4,9-13,16-17,20,23-24,27,29,42H,5-8,14-15,18-19H2,1H3,(H,43,46)/t20?,27-,29+/m1/s1.
What are the key properties of (3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide?
(3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 709.62 g/mol, XLogP of 7.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 24742304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).