4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide

C20H20F3N3O4 — CID 70288188

IUPAC4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)NC(=O)c1cccc2c1OCCC2N
InChIInChI=1S/C20H20F3N3O4/c21-20(22,23)30-12-6-4-11(5-7-12)10-16(18(25)27)26-19(28)14-3-1-2-13-15(24)8-9-29-17(13)14/h1-7,15-16H,8-10,24H2,(H2,25,27)(H,26,28)/t15?,16-/m0/s1
InChIKeyIEYHTQYECDMBCI-LYKKTTPLSA-N
MW423.39 g/mol
LogP2.19
Rot. Bonds6

About 4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide

4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 70288188) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID70288188
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)NC(=O)c1cccc2c1OCCC2N
InChIInChI=1S/C20H20F3N3O4/c21-20(22,23)30-12-6-4-11(5-7-12)10-16(18(25)27)26-19(28)14-3-1-2-13-15(24)8-9-29-17(13)14/h1-7,15-16H,8-10,24H2,(H2,25,27)(H,26,28)/t15?,16-/m0/s1
InChIKeyIEYHTQYECDMBCI-LYKKTTPLSA-N
XLogP2.19
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57066250
tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 57000347
tert-butyl N-[8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 70280104
(4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57229238
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57040035
(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57295528
(4S)-8-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-amine
CID 124518459
N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70284664
N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70284949
4-amino-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 139906108
tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate
CID 57293495
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70283777

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of 4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide (CID 70288188) is 4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for 4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide is NC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)NC(=O)c1cccc2c1OCCC2N.
What is the InChIKey of 4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is IEYHTQYECDMBCI-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c21-20(22,23)30-12-6-4-11(5-7-12)10-16(18(25)27)26-19(28)14-3-1-2-13-15(24)8-9-29-17(13)14/h1-7,15-16H,8-10,24H2,(H2,25,27)(H,26,28)/t15?,16-/m0/s1.
What are the key properties of 4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 423.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 70288188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).