4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide

C20H21F2N3O4 — CID 133435316

IUPAC4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC2CCOC2c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21F2N3O4/c1-11(2)23-20(26)13-4-6-16(18(10-13)25(27)28)24-17-7-8-29-19(17)12-3-5-14(21)15(22)9-12/h3-6,9-11,17,19,24H,7-8H2,1-2H3,(H,23,26)
InChIKeyIUZCRIFLLMRTKP-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.95
Rot. Bonds6

About 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide

4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133435316) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID133435316
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC2CCOC2c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21F2N3O4/c1-11(2)23-20(26)13-4-6-16(18(10-13)25(27)28)24-17-7-8-29-19(17)12-3-5-14(21)15(22)9-12/h3-6,9-11,17,19,24H,7-8H2,1-2H3,(H,23,26)
InChIKeyIUZCRIFLLMRTKP-UHFFFAOYSA-N
XLogP3.95
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate
CID 133435317
2-(3,4-difluorophenyl)-N-(2-nitrophenyl)oxolan-3-amine
CID 133435198
2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine
CID 133435348
3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine
CID 124626280
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
4-(2,3-dihydro-1H-inden-1-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 51301434
4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 55502261
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
3-amino-N-[2-(3,4-difluorophenyl)oxolan-3-yl]butanamide
CID 120874088
4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzamide
CID 103863930
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide (CID 133435316) is 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NC2CCOC2c2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is IUZCRIFLLMRTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-11(2)23-20(26)13-4-6-16(18(10-13)25(27)28)24-17-7-8-29-19(17)12-3-5-14(21)15(22)9-12/h3-6,9-11,17,19,24H,7-8H2,1-2H3,(H,23,26).
What are the key properties of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 405.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133435316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).