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

C34H35Cl2F2N5O5 — CID 53319354

IUPAC(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C34H35Cl2F2N5O5/c1-46-12-2-3-23-13-21(27(35)18-43(23)45)17-42(22-5-6-22)34(44)26-16-39-11-10-25(26)20-4-9-31(40-15-20)47-19-24-14-30(41-48-24)32-28(37)7-8-29(38)33(32)36/h4,7-9,13-15,18,22,25-26,39H,2-3,5-6,10-12,16-17,19H2,1H3/t25-,26+/m1/s1
InChIKeyUWLUSIMCHSRWEH-FTJBHMTQSA-N
MW702.59 g/mol
LogP6.00
Rot. Bonds13

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

(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 53319354) has the molecular formula C34H35Cl2F2N5O5 and a molecular weight of 702.59 g/mol. Its IUPAC name is (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID53319354
Molecular FormulaC34H35Cl2F2N5O5
Molecular Weight702.59 g/mol
Exact Mass701.20
IUPAC Name(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C34H35Cl2F2N5O5/c1-46-12-2-3-23-13-21(27(35)18-43(23)45)17-42(22-5-6-22)34(44)26-16-39-11-10-25(26)20-4-9-31(40-15-20)47-19-24-14-30(41-48-24)32-28(37)7-8-29(38)33(32)36/h4,7-9,13-15,18,22,25-26,39H,2-3,5-6,10-12,16-17,19H2,1H3/t25-,26+/m1/s1
InChIKeyUWLUSIMCHSRWEH-FTJBHMTQSA-N
XLogP6.00
TPSA116.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide (CID 53319354) is (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)c[n+]1[O-].
What is the InChIKey of (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is UWLUSIMCHSRWEH-FTJBHMTQSA-N. The full InChI is InChI=1S/C34H35Cl2F2N5O5/c1-46-12-2-3-23-13-21(27(35)18-43(23)45)17-42(22-5-6-22)34(44)26-16-39-11-10-25(26)20-4-9-31(40-15-20)47-19-24-14-30(41-48-24)32-28(37)7-8-29(38)33(32)36/h4,7-9,13-15,18,22,25-26,39H,2-3,5-6,10-12,16-17,19H2,1H3/t25-,26+/m1/s1.
What are the key properties of (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 702.59 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 53319354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).