(1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide

C19H25F2N3O4 — CID 157011896

IUPAC(1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide
SMILESO=C(CN1CCOCC1)N[C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2F)C[C@H]1O
InChIInChI=1S/C19H25F2N3O4/c20-14-2-1-12(15(21)9-14)10-22-19(27)13-7-16(17(25)8-13)23-18(26)11-24-3-5-28-6-4-24/h1-2,9,13,16-17,25H,3-8,10-11H2,(H,22,27)(H,23,26)/t13-,16+,17+/m0/s1
InChIKeyAQJSFGKPALWGSW-IAOVAPTHSA-N
MW397.42 g/mol
LogP0.17
Rot. Bonds6

About (1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide

(1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide (PubChem CID 157011896) has the molecular formula C19H25F2N3O4 and a molecular weight of 397.42 g/mol. Its IUPAC name is (1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide
PubChem CID157011896
Molecular FormulaC19H25F2N3O4
Molecular Weight397.42 g/mol
Exact Mass397.18
IUPAC Name(1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide
SMILESO=C(CN1CCOCC1)N[C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2F)C[C@H]1O
InChIInChI=1S/C19H25F2N3O4/c20-14-2-1-12(15(21)9-14)10-22-19(27)13-7-16(17(25)8-13)23-18(26)11-24-3-5-28-6-4-24/h1-2,9,13,16-17,25H,3-8,10-11H2,(H,22,27)(H,23,26)/t13-,16+,17+/m0/s1
InChIKeyAQJSFGKPALWGSW-IAOVAPTHSA-N
XLogP0.17
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(2,4-difluorophenyl)methyl]cyclobutane-1-carboxamide
CID 115161523
3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783171
2-amino-N-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 82237556
N-[(2,4-difluorophenyl)methyl]azepane-1-carboxamide
CID 115598132
3-amino-N-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxamide
CID 115161514
2-(2,4-difluorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]acetamide
CID 122255103
1-(2,5-difluorophenyl)-2-morpholin-4-ylethanone
CID 43219461
N-[(2,4-difluorophenyl)methyl]-4-methyl-3-phenylmorpholine-2-carboxamide
CID 171142046
N-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-morpholin-4-ylacetamide
CID 136550892
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
N-[(2,4-difluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 44591915
N-[(2,4-difluorophenyl)methyl]-4-methylpiperazine-2-carboxamide
CID 115178001

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide (CID 157011896) is (1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide is O=C(CN1CCOCC1)N[C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2F)C[C@H]1O.
What is the InChIKey of (1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide?
The InChIKey is AQJSFGKPALWGSW-IAOVAPTHSA-N. The full InChI is InChI=1S/C19H25F2N3O4/c20-14-2-1-12(15(21)9-14)10-22-19(27)13-7-16(17(25)8-13)23-18(26)11-24-3-5-28-6-4-24/h1-2,9,13,16-17,25H,3-8,10-11H2,(H,22,27)(H,23,26)/t13-,16+,17+/m0/s1.
What are the key properties of (1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide?
(1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide has a molecular weight of 397.42 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-4-[(2-morpholin-4-ylacetyl)amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 157011896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).