tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

C25H32F2N5O4+ — CID 164751566

IUPACtert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2cc[n+](C)cc2)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H31F2N5O4/c1-15-11-18(13-28-20(15)30-23(35)36-24(3,4)5)29-21(33)22(34)32-14-16(2)25(26,27)12-19(32)17-7-9-31(6)10-8-17/h7-11,13,16,19H,12,14H2,1-6H3,(H-,28,29,30,33,34,35)/p+1/t16-,19-/m0/s1
InChIKeyOFLXDJCLAUVQKX-LPHOPBHVSA-O
MW504.56 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 164751566) has the molecular formula C25H32F2N5O4+ and a molecular weight of 504.56 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
PubChem CID164751566
Molecular FormulaC25H32F2N5O4+
Molecular Weight504.56 g/mol
Exact Mass504.24
IUPAC Nametert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2cc[n+](C)cc2)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H31F2N5O4/c1-15-11-18(13-28-20(15)30-23(35)36-24(3,4)5)29-21(33)22(34)32-14-16(2)25(26,27)12-19(32)17-7-9-31(6)10-8-17/h7-11,13,16,19H,12,14H2,1-6H3,(H-,28,29,30,33,34,35)/p+1/t16-,19-/m0/s1
InChIKeyOFLXDJCLAUVQKX-LPHOPBHVSA-O
XLogP3.75
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11812296
N-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)acetamide
CID 2741630
4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[2-oxo-5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxamide
CID 11849023
2-oxo-N-[1-[4-(trifluoromethyl)phenyl]propyl]-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 117949270
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide
CID 164750419
2,2-dimethyl-N-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)propanamide
CID 2741678
N-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)but-2-enamide
CID 5703653
6-(5-acetamido-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 86305905
1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232313
N-[4-[5-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-6-methylpyridin-3-yl]pyridin-2-yl]acetamide
CID 118293499
tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate
CID 119098905
tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 119098906

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (CID 164751566) is tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2cc[n+](C)cc2)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The InChIKey is OFLXDJCLAUVQKX-LPHOPBHVSA-O. The full InChI is InChI=1S/C25H31F2N5O4/c1-15-11-18(13-28-20(15)30-23(35)36-24(3,4)5)29-21(33)22(34)32-14-16(2)25(26,27)12-19(32)17-7-9-31(6)10-8-17/h7-11,13,16,19H,12,14H2,1-6H3,(H-,28,29,30,33,34,35)/p+1/t16-,19-/m0/s1.
What are the key properties of tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 504.56 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(1-methylpyridin-1-ium-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 164751566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).