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

C35H34Cl2F2N4O4 — CID 24742382

IUPAC(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCNC(=O)c1ccc(Cl)c(C(C)N(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C35H34Cl2F2N4O4/c1-19(26-15-21(34(44)40-2)5-10-28(26)36)43(22-6-7-22)35(45)27-17-41-14-13-25(27)20-3-8-23(9-4-20)46-18-24-16-31(42-47-24)32-29(38)11-12-30(39)33(32)37/h3-5,8-12,15-16,19,22,25,27,41H,6-7,13-14,17-18H2,1-2H3,(H,40,44)/t19?,25-,27+/m1/s1
InChIKeyBLOAQKXYDBWKIY-ZGOHAYIYSA-N
MW683.58 g/mol
LogP7.31
Rot. Bonds10

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

(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 24742382) has the molecular formula C35H34Cl2F2N4O4 and a molecular weight of 683.58 g/mol. Its IUPAC name is (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-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-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID24742382
Molecular FormulaC35H34Cl2F2N4O4
Molecular Weight683.58 g/mol
Exact Mass682.19
IUPAC Name(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCNC(=O)c1ccc(Cl)c(C(C)N(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C35H34Cl2F2N4O4/c1-19(26-15-21(34(44)40-2)5-10-28(26)36)43(22-6-7-22)35(45)27-17-41-14-13-25(27)20-3-8-23(9-4-20)46-18-24-16-31(42-47-24)32-29(38)11-12-30(39)33(32)37/h3-5,8-12,15-16,19,22,25,27,41H,6-7,13-14,17-18H2,1-2H3,(H,40,44)/t19?,25-,27+/m1/s1
InChIKeyBLOAQKXYDBWKIY-ZGOHAYIYSA-N
XLogP7.31
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.58
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-N-(2-chloro-5-(3-methoxypropyl)benzyl)-N-cyclopropylpiperidine-3-carboxamide
CID 24742297
(3R,4S)-N-((5-chloro-2-(3-methoxypropyl)pyridin-4-yl)methyl)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-N-cyclopropylpiperidine-3-carboxamide
CID 24742462
(3R,4S)-N-(5-(2-acetamidoethyl)-2-chlorobenzyl)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-N-cyclopropylpiperidine-3-carboxamide
CID 24743241
methyl 4-chloro-3-(((3R,4S)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-N-cyclopropylpiperidine-3-carboxamido)methyl)benzylcarbamate
CID 52945479
(3R,4S)-4-(6-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)pyridin-3-yl)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cyclopropylpiperidine-3-carboxamide
CID 52946692
(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide
CID 52945480
3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-N-propylbenzamide
CID 178308954
3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-N-(2-methylpropyl)benzamide
CID 178312679
3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-N-propan-2-ylbenzamide
CID 178314667
4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 24742217
(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
(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide
CID 24742381

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-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-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-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide (CID 24742382) is (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-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-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-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-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide is CNC(=O)c1ccc(Cl)c(C(C)N(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-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is BLOAQKXYDBWKIY-ZGOHAYIYSA-N. The full InChI is InChI=1S/C35H34Cl2F2N4O4/c1-19(26-15-21(34(44)40-2)5-10-28(26)36)43(22-6-7-22)35(45)27-17-41-14-13-25(27)20-3-8-23(9-4-20)46-18-24-16-31(42-47-24)32-29(38)11-12-30(39)33(32)37/h3-5,8-12,15-16,19,22,25,27,41H,6-7,13-14,17-18H2,1-2H3,(H,40,44)/t19?,25-,27+/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-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide?
(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 683.58 g/mol, XLogP of 7.31, 10 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-[1-[2-chloro-5-(methylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 24742382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).