3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide

C22H27ClFN3O4 — CID 169102738

IUPAC3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2c(Cl)ccc(NC[C@H](N)CO)c2OCC2CC2)cc1F
InChIInChI=1S/C22H27ClFN3O4/c1-30-19-7-4-14(8-17(19)24)9-27-22(29)20-16(23)5-6-18(26-10-15(25)11-28)21(20)31-12-13-2-3-13/h4-8,13,15,26,28H,2-3,9-12,25H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeySKIAYIMENVHILE-HNNXBMFYSA-N
MW451.93 g/mol
LogP2.94
Rot. Bonds11

About 3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide

3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide (PubChem CID 169102738) has the molecular formula C22H27ClFN3O4 and a molecular weight of 451.93 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
PubChem CID169102738
Molecular FormulaC22H27ClFN3O4
Molecular Weight451.93 g/mol
Exact Mass451.17
IUPAC Name3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2c(Cl)ccc(NC[C@H](N)CO)c2OCC2CC2)cc1F
InChIInChI=1S/C22H27ClFN3O4/c1-30-19-7-4-14(8-17(19)24)9-27-22(29)20-16(23)5-6-18(26-10-15(25)11-28)21(20)31-12-13-2-3-13/h4-8,13,15,26,28H,2-3,9-12,25H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeySKIAYIMENVHILE-HNNXBMFYSA-N
XLogP2.94
TPSA105.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide with MolForge

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Related Compounds

2-chloro-6-(cyclopropylmethylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 86297315
4-chloro-2-(cyclopropylmethylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]pyridine-3-carboxamide;4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-hydroxypropylamino)pyridine-3-carboxamide;ethane
CID 144727907
2-bromo-6-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 86296544
2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-propan-2-yloxybenzamide
CID 86297319
2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methylamino]benzamide
CID 144727901
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-methylpropoxy)pyridine-3-carboxamide
CID 86295295
2-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 110779980
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-1H-pyrazol-5-yl]benzamide
CID 118336186
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9042461
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-(2-hydroxyethyl)phenyl]pyridine-3-carboxamide
CID 118335978
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118335951
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide (CID 169102738) is 3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2c(Cl)ccc(NC[C@H](N)CO)c2OCC2CC2)cc1F.
What is the InChIKey of 3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide?
The InChIKey is SKIAYIMENVHILE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27ClFN3O4/c1-30-19-7-4-14(8-17(19)24)9-27-22(29)20-16(23)5-6-18(26-10-15(25)11-28)21(20)31-12-13-2-3-13/h4-8,13,15,26,28H,2-3,9-12,25H2,1H3,(H,27,29)/t15-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide?
3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide has a molecular weight of 451.93 g/mol, XLogP of 2.94, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-hydroxypropyl]amino]-6-chloro-2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 169102738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).