(3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide

C34H36Cl2F2N4O5 — CID 52943066

IUPAC(3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCC3=CC(c4c(F)ccc(F)c4Cl)NO3)nc2)C2CC2)c1
InChIInChI=1S/C34H36Cl2F2N4O5/c1-45-13-10-20-2-6-26(35)21(14-20)18-42(23-4-5-23)33(43)25-17-39-12-11-34(25,44)22-3-9-30(40-16-22)46-19-24-15-29(41-47-24)31-27(37)7-8-28(38)32(31)36/h2-3,6-9,14-16,23,25,29,39,41,44H,4-5,10-13,17-19H2,1H3/t25-,29?,34+/m1/s1
InChIKeyLDOOJWYIGGXIHB-VYNVMISPSA-N
MW689.59 g/mol
LogP5.38
Rot. Bonds12

About (3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide

(3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide (PubChem CID 52943066) has the molecular formula C34H36Cl2F2N4O5 and a molecular weight of 689.59 g/mol. Its IUPAC name is (3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide
PubChem CID52943066
Molecular FormulaC34H36Cl2F2N4O5
Molecular Weight689.59 g/mol
Exact Mass688.20
IUPAC Name(3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCC3=CC(c4c(F)ccc(F)c4Cl)NO3)nc2)C2CC2)c1
InChIInChI=1S/C34H36Cl2F2N4O5/c1-45-13-10-20-2-6-26(35)21(14-20)18-42(23-4-5-23)33(43)25-17-39-12-11-34(25,44)22-3-9-30(40-16-22)46-19-24-15-29(41-47-24)31-27(37)7-8-28(38)32(31)36/h2-3,6-9,14-16,23,25,29,39,41,44H,4-5,10-13,17-19H2,1H3/t25-,29?,34+/m1/s1
InChIKeyLDOOJWYIGGXIHB-VYNVMISPSA-N
XLogP5.38
TPSA105.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.59
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide (CID 52943066) is (3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide is COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCC3=CC(c4c(F)ccc(F)c4Cl)NO3)nc2)C2CC2)c1.
What is the InChIKey of (3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide?
The InChIKey is LDOOJWYIGGXIHB-VYNVMISPSA-N. The full InChI is InChI=1S/C34H36Cl2F2N4O5/c1-45-13-10-20-2-6-26(35)21(14-20)18-42(23-4-5-23)33(43)25-17-39-12-11-34(25,44)22-3-9-30(40-16-22)46-19-24-15-29(41-47-24)31-27(37)7-8-28(38)32(31)36/h2-3,6-9,14-16,23,25,29,39,41,44H,4-5,10-13,17-19H2,1H3/t25-,29?,34+/m1/s1.
What are the key properties of (3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide?
(3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide has a molecular weight of 689.59 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-2,3-dihydro-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 52943066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).