N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

C24H27F3N4O8 — CID 3604177

IUPACN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C(Cc1ccc(O)cc1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C24H27F3N4O8/c25-24(26,27)39-15-7-3-13(4-8-15)29-22(37)31-17-10-23(38,11-18(33)19(17)34)21(36)30-16(20(28)35)9-12-1-5-14(32)6-2-12/h1-8,16-19,32-34,38H,9-11H2,(H2,28,35)(H,30,36)(H2,29,31,37)
InChIKeyWTSSLFLYAPSDEW-UHFFFAOYSA-N
MW556.49 g/mol
LogP0.24
Rot. Bonds8

About N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 3604177) has the molecular formula C24H27F3N4O8 and a molecular weight of 556.49 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
PubChem CID3604177
Molecular FormulaC24H27F3N4O8
Molecular Weight556.49 g/mol
Exact Mass556.18
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C(Cc1ccc(O)cc1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C24H27F3N4O8/c25-24(26,27)39-15-7-3-13(4-8-15)29-22(37)31-17-10-23(38,11-18(33)19(17)34)21(36)30-16(20(28)35)9-12-1-5-14(32)6-2-12/h1-8,16-19,32-34,38H,9-11H2,(H2,28,35)(H,30,36)(H2,29,31,37)
InChIKeyWTSSLFLYAPSDEW-UHFFFAOYSA-N
XLogP0.24
TPSA203.47 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 50.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
CID 7049286
methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate
CID 7114660
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 7134443
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 7134449
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134477
(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134483
(1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134494
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134500
(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134525
(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134536
(1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 11882550
[(1R,2R,3R,5S)-5-[[4-amino-1-[(4-octoxyphenyl)carbamoyl]butyl]carbamoyl]-2,3,5-trihydroxy-cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 44438072

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 3604177) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is WTSSLFLYAPSDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O8/c25-24(26,27)39-15-7-3-13(4-8-15)29-22(37)31-17-10-23(38,11-18(33)19(17)34)21(36)30-16(20(28)35)9-12-1-5-14(32)6-2-12/h1-8,16-19,32-34,38H,9-11H2,(H2,28,35)(H,30,36)(H2,29,31,37).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 556.49 g/mol, XLogP of 0.24, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 3604177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).