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

C35H35Cl2F2N5O4 — CID 67148206

IUPAC(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1
InChIInChI=1S/C35H35Cl2F2N5O4/c1-20(45)41-13-10-21-2-6-28(36)23(14-21)18-44(24-4-5-24)35(46)27-17-40-12-11-26(27)22-3-9-32(42-16-22)47-19-25-15-31(43-48-25)33-29(38)7-8-30(39)34(33)37/h2-3,6-9,14-16,24,26-27,40H,4-5,10-13,17-19H2,1H3,(H,41,45)/t26-,27+/m1/s1
InChIKeyYDHUWBGORCPTTF-SXOMAYOGSA-N
MW698.60 g/mol
LogP6.46
Rot. Bonds12

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

(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 67148206) has the molecular formula C35H35Cl2F2N5O4 and a molecular weight of 698.60 g/mol. Its IUPAC name is (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID67148206
Molecular FormulaC35H35Cl2F2N5O4
Molecular Weight698.60 g/mol
Exact Mass697.20
IUPAC Name(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1
InChIInChI=1S/C35H35Cl2F2N5O4/c1-20(45)41-13-10-21-2-6-28(36)23(14-21)18-44(24-4-5-24)35(46)27-17-40-12-11-26(27)22-3-9-32(42-16-22)47-19-25-15-31(43-48-25)33-29(38)7-8-30(39)34(33)37/h2-3,6-9,14-16,24,26-27,40H,4-5,10-13,17-19H2,1H3,(H,41,45)/t26-,27+/m1/s1
InChIKeyYDHUWBGORCPTTF-SXOMAYOGSA-N
XLogP6.46
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.60
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide (CID 67148206) is (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide is CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1.
What is the InChIKey of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is YDHUWBGORCPTTF-SXOMAYOGSA-N. The full InChI is InChI=1S/C35H35Cl2F2N5O4/c1-20(45)41-13-10-21-2-6-28(36)23(14-21)18-44(24-4-5-24)35(46)27-17-40-12-11-26(27)22-3-9-32(42-16-22)47-19-25-15-31(43-48-25)33-29(38)7-8-30(39)34(33)37/h2-3,6-9,14-16,24,26-27,40H,4-5,10-13,17-19H2,1H3,(H,41,45)/t26-,27+/m1/s1.
What are the key properties of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide?
(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 698.60 g/mol, XLogP of 6.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 67148206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).