trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide

C19H19F2NO4 — CID 99805849

IUPACtrans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
SMILESCOc1cc(CNC(=O)[C@H]2C[C@@H]2c2ccc(F)c(F)c2)cc(OC)c1O
InChIInChI=1S/C19H19F2NO4/c1-25-16-5-10(6-17(26-2)18(16)23)9-22-19(24)13-8-12(13)11-3-4-14(20)15(21)7-11/h3-7,12-13,23H,8-9H2,1-2H3,(H,22,24)/t12-,13+/m1/s1
InChIKeyJYVBYLMWCNPBOK-OLZOCXBDSA-N
MW363.36 g/mol
LogP3.11
Rot. Bonds6

About trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide (PubChem CID 99805849) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
PubChem CID99805849
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Nametrans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
SMILESCOc1cc(CNC(=O)[C@H]2C[C@@H]2c2ccc(F)c(F)c2)cc(OC)c1O
InChIInChI=1S/C19H19F2NO4/c1-25-16-5-10(6-17(26-2)18(16)23)9-22-19(24)13-8-12(13)11-3-4-14(20)15(21)7-11/h3-7,12-13,23H,8-9H2,1-2H3,(H,22,24)/t12-,13+/m1/s1
InChIKeyJYVBYLMWCNPBOK-OLZOCXBDSA-N
XLogP3.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688125
5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688322
2-(3,4-difluorophenyl)-N-[2-(methylamino)ethyl]cyclopropane-1-carboxamide
CID 119503198
4-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688195
2-(3,4-difluorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide
CID 119433012
2-(3,4-difluorophenyl)-N-[2-(methylamino)propyl]cyclopropane-1-carboxamide
CID 120831797
trans-(1R,2R)-N-[(2,5-difluorophenyl)methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 136583904
5-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688305
2-(3,4-difluorophenyl)-N-[2-(methylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 120831796
4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119352986
N-(3-amino-2-methylpropyl)-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119997140
2-(3,4-difluorophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 71863788

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide (CID 99805849) is trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide is COc1cc(CNC(=O)[C@H]2C[C@@H]2c2ccc(F)c(F)c2)cc(OC)c1O.
What is the InChIKey of trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
The InChIKey is JYVBYLMWCNPBOK-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H19F2NO4/c1-25-16-5-10(6-17(26-2)18(16)23)9-22-19(24)13-8-12(13)11-3-4-14(20)15(21)7-11/h3-7,12-13,23H,8-9H2,1-2H3,(H,22,24)/t12-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide has a molecular weight of 363.36 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 99805849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).