N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide

C16H21F2NO5 — CID 97000794

IUPACN-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC[C@H](O)COCC2CC2)c1OC(F)F
InChIInChI=1S/C16H21F2NO5/c1-22-13-4-2-3-12(14(13)24-16(17)18)15(21)19-7-11(20)9-23-8-10-5-6-10/h2-4,10-11,16,20H,5-9H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyNLEXVMHLKLGBBU-NSHDSACASA-N
MW345.34 g/mol
LogP1.81
Rot. Bonds10

About N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide

N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide (PubChem CID 97000794) has the molecular formula C16H21F2NO5 and a molecular weight of 345.34 g/mol. Its IUPAC name is N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide
PubChem CID97000794
Molecular FormulaC16H21F2NO5
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC NameN-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC[C@H](O)COCC2CC2)c1OC(F)F
InChIInChI=1S/C16H21F2NO5/c1-22-13-4-2-3-12(14(13)24-16(17)18)15(21)19-7-11(20)9-23-8-10-5-6-10/h2-4,10-11,16,20H,5-9H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyNLEXVMHLKLGBBU-NSHDSACASA-N
XLogP1.81
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethoxy)-3-methoxy-N-(2-methylpropyl)benzamide
CID 134059564
2-(difluoromethoxy)-3-methoxy-N-[2-(methylamino)propyl]benzamide
CID 120828025
N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]quinoline-4-carboxamide
CID 111697774
2-(difluoromethoxy)-3-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 51143674
N-benzyl-2-(difluoromethoxy)-3-methoxybenzamide
CID 51147930
2-(difluoromethoxy)-3-methoxy-N-(4-methylcyclohexyl)benzamide
CID 51154491
5-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]pentanoic acid
CID 119234605
N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-4-methylbenzamide
CID 111662905
2-(difluoromethoxy)-3-methoxy-N-naphthalen-1-ylbenzamide
CID 112762767
2-(difluoromethoxy)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 86907097
2-(difluoromethoxy)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methoxybenzamide
CID 86822451
N-[(3-chlorophenyl)methyl]-2-(difluoromethoxy)-3-methoxybenzamide
CID 51158712

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide?
The IUPAC name of N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide (CID 97000794) is N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide is COc1cccc(C(=O)NC[C@H](O)COCC2CC2)c1OC(F)F.
What is the InChIKey of N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide?
The InChIKey is NLEXVMHLKLGBBU-NSHDSACASA-N. The full InChI is InChI=1S/C16H21F2NO5/c1-22-13-4-2-3-12(14(13)24-16(17)18)15(21)19-7-11(20)9-23-8-10-5-6-10/h2-4,10-11,16,20H,5-9H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide?
N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide has a molecular weight of 345.34 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(difluoromethoxy)-3-methoxybenzamide is sourced from PubChem (CID 97000794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).