N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

C24H26F2N4O3 — CID 170195098

IUPACN-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESN[C@H](O)c1ccc(CN2CCC(CNC(=O)c3cc(-c4ccc(F)cc4F)on3)CC2)cc1
InChIInChI=1S/C24H26F2N4O3/c25-18-5-6-19(20(26)11-18)22-12-21(29-33-22)24(32)28-13-15-7-9-30(10-8-15)14-16-1-3-17(4-2-16)23(27)31/h1-6,11-12,15,23,31H,7-10,13-14,27H2,(H,28,32)/t23-/m1/s1
InChIKeyHOGUQTKNHWAPLS-HSZRJFAPSA-N
MW456.49 g/mol
LogP3.21
Rot. Bonds7

About N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 170195098) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID170195098
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC NameN-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESN[C@H](O)c1ccc(CN2CCC(CNC(=O)c3cc(-c4ccc(F)cc4F)on3)CC2)cc1
InChIInChI=1S/C24H26F2N4O3/c25-18-5-6-19(20(26)11-18)22-12-21(29-33-22)24(32)28-13-15-7-9-30(10-8-15)14-16-1-3-17(4-2-16)23(27)31/h1-6,11-12,15,23,31H,7-10,13-14,27H2,(H,28,32)/t23-/m1/s1
InChIKeyHOGUQTKNHWAPLS-HSZRJFAPSA-N
XLogP3.21
TPSA104.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 169080353
5-(2,4-difluorophenyl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 169080373
N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 169080368
N-(1-benzylpiperidin-4-yl)-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 162651161
5-cyclopropyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 119041616
(3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134211299
N-[(3R,4R)-1-(cyclopropylmethyl)-3-(methoxymethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209326
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methylpropyl)piperidine-3-carboxylic acid
CID 134210401
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 134209960
N-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 131910543
2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 169172884
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828013

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 170195098) is N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is N[C@H](O)c1ccc(CN2CCC(CNC(=O)c3cc(-c4ccc(F)cc4F)on3)CC2)cc1.
What is the InChIKey of N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is HOGUQTKNHWAPLS-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c25-18-5-6-19(20(26)11-18)22-12-21(29-33-22)24(32)28-13-15-7-9-30(10-8-15)14-16-1-3-17(4-2-16)23(27)31/h1-6,11-12,15,23,31H,7-10,13-14,27H2,(H,28,32)/t23-/m1/s1.
What are the key properties of N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 170195098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).