5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide

C34H33Cl2F2N5O5 — CID 67148224

IUPAC5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide
SMILESCOCCCc1cc(C(=O)N(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)cn1
InChIInChI=1S/C34H33Cl2F2N5O5/c1-46-12-2-3-20-13-24(26(35)17-40-20)33(44)43(21-5-6-21)34(45)25-16-39-11-10-23(25)19-4-9-30(41-15-19)47-18-22-14-29(42-48-22)31-27(37)7-8-28(38)32(31)36/h4,7-9,13-15,17,21,23,25,39H,2-3,5-6,10-12,16,18H2,1H3/t23-,25+/m1/s1
InChIKeyOQNVTUIOMGUUOP-NOZRDPDXSA-N
MW700.57 g/mol
LogP6.40
Rot. Bonds12

About 5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide

5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide (PubChem CID 67148224) has the molecular formula C34H33Cl2F2N5O5 and a molecular weight of 700.57 g/mol. Its IUPAC name is 5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide
PubChem CID67148224
Molecular FormulaC34H33Cl2F2N5O5
Molecular Weight700.57 g/mol
Exact Mass699.18
IUPAC Name5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide
SMILESCOCCCc1cc(C(=O)N(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)cn1
InChIInChI=1S/C34H33Cl2F2N5O5/c1-46-12-2-3-20-13-24(26(35)17-40-20)33(44)43(21-5-6-21)34(45)25-16-39-11-10-23(25)19-4-9-30(41-15-19)47-18-22-14-29(42-48-22)31-27(37)7-8-28(38)32(31)36/h4,7-9,13-15,17,21,23,25,39H,2-3,5-6,10-12,16,18H2,1H3/t23-,25+/m1/s1
InChIKeyOQNVTUIOMGUUOP-NOZRDPDXSA-N
XLogP6.40
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.57
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide with MolForge

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Related Compounds

(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-chloro-2-(3-methoxypropyl)pyridin-4-yl)methyl)-4-(6-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)pyridin-3-yl)-N-cyclopropylpiperidine-3-carboxamide
CID 52942895
(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
5-chloro-4-(((3R,4S)-4-(6-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)pyridin-3-yl)-N-cyclopropylpiperidine-3-carboxamido)methyl)-2-(3-methoxypropyl)pyridine 1-oxide
CID 53319354
6-[[3-(5-chloro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N-cyclopropylpyridine-3-carboxamide
CID 42630414
6-[[3-(5-chloro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 57520680
6-[[3-(5-chloro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N-propan-2-ylpyridine-3-carboxamide
CID 68445167
Nav1.7 blocker 24
CID 53307604
2-chloro-N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]pyridine-4-carboxamide
CID 71692978
N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
CID 11261838
4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 24742457

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide (CID 67148224) is 5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide is COCCCc1cc(C(=O)N(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)cn1.
What is the InChIKey of 5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide?
The InChIKey is OQNVTUIOMGUUOP-NOZRDPDXSA-N. The full InChI is InChI=1S/C34H33Cl2F2N5O5/c1-46-12-2-3-20-13-24(26(35)17-40-20)33(44)43(21-5-6-21)34(45)25-16-39-11-10-23(25)19-4-9-30(41-15-19)47-18-22-14-29(42-48-22)31-27(37)7-8-28(38)32(31)36/h4,7-9,13-15,17,21,23,25,39H,2-3,5-6,10-12,16,18H2,1H3/t23-,25+/m1/s1.
What are the key properties of 5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide?
5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide has a molecular weight of 700.57 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-3-carbonyl]-N-cyclopropyl-2-(3-methoxypropyl)pyridine-4-carboxamide is sourced from PubChem (CID 67148224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).