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

C35H34Cl2F2N4O4 — CID 140539117

IUPAC(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C35H34Cl2F2N4O4/c1-40-32(44)15-20-2-9-28(36)22(14-20)18-43(23-5-6-23)35(45)27-17-41-13-12-26(27)21-3-7-24(8-4-21)46-19-25-16-31(42-47-25)33-29(38)10-11-30(39)34(33)37/h2-4,7-11,14,16,23,26-27,41H,5-6,12-13,15,17-19H2,1H3,(H,40,44)/t26-,27+/m1/s1
InChIKeyTVMKKTHEYBGHEP-SXOMAYOGSA-N
MW683.58 g/mol
LogP6.68
Rot. Bonds11

About (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 140539117) 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-[[2-chloro-5-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID140539117
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-[[2-chloro-5-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C35H34Cl2F2N4O4/c1-40-32(44)15-20-2-9-28(36)22(14-20)18-43(23-5-6-23)35(45)27-17-41-13-12-26(27)21-3-7-24(8-4-21)46-19-25-16-31(42-47-25)33-29(38)10-11-30(39)34(33)37/h2-4,7-11,14,16,23,26-27,41H,5-6,12-13,15,17-19H2,1H3,(H,40,44)/t26-,27+/m1/s1
InChIKeyTVMKKTHEYBGHEP-SXOMAYOGSA-N
XLogP6.68
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.58
LogP ≤ 56.68
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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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-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (CID 140539117) is (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is CNC(=O)Cc1ccc(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-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is TVMKKTHEYBGHEP-SXOMAYOGSA-N. The full InChI is InChI=1S/C35H34Cl2F2N4O4/c1-40-32(44)15-20-2-9-28(36)22(14-20)18-43(23-5-6-23)35(45)27-17-41-13-12-26(27)21-3-7-24(8-4-21)46-19-25-16-31(42-47-25)33-29(38)10-11-30(39)34(33)37/h2-4,7-11,14,16,23,26-27,41H,5-6,12-13,15,17-19H2,1H3,(H,40,44)/t26-,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-[[2-chloro-5-[2-(methylamino)-2-oxoethyl]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-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 683.58 g/mol, XLogP of 6.68, 11 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-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 140539117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).