2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

C28H33F3N4O4 — CID 45360498

IUPAC2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C28H33F3N4O4/c29-28(30,31)22-4-6-23(7-5-22)32-27(39)34-11-9-19(13-26(37)38)20(17-34)8-10-33-14-18-12-21(16-33)24-2-1-3-25(36)35(24)15-18/h1-7,18-21H,8-17H2,(H,32,39)(H,37,38)/t18-,19-,20-,21+/m0/s1
InChIKeyBILSLWKSCBWDOE-XSDIEEQYSA-N
MW546.59 g/mol
LogP4.32
Rot. Bonds6

About 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 45360498) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
PubChem CID45360498
Molecular FormulaC28H33F3N4O4
Molecular Weight546.59 g/mol
Exact Mass546.25
IUPAC Name2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C28H33F3N4O4/c29-28(30,31)22-4-6-23(7-5-22)32-27(39)34-11-9-19(13-26(37)38)20(17-34)8-10-33-14-18-12-21(16-33)24-2-1-3-25(36)35(24)15-18/h1-7,18-21H,8-17H2,(H,32,39)(H,37,38)/t18-,19-,20-,21+/m0/s1
InChIKeyBILSLWKSCBWDOE-XSDIEEQYSA-N
XLogP4.32
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

4-({[(1S,5R)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}amino)benzoic acid
CID 1769971
2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 28959820
4-({6-Oxo-7,11-diazatricyclo[7.3.1.0,2,7]trideca-2,4-diene-11-carbonyl}amino)benzoic acid
CID 4361265
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
CID 45360497
2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 28959814
2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate
CID 28959819
2-[3-[2-(4-Carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 74576868
2-[3-[2-(4-Carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 74576872
2-[3-[2-(6-Oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 75111311
4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid
CID 7002119
5-oxo-5-[(1R,9S)-6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid
CID 11885956
4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid
CID 6351944

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (CID 45360498) is 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is BILSLWKSCBWDOE-XSDIEEQYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c29-28(30,31)22-4-6-23(7-5-22)32-27(39)34-11-9-19(13-26(37)38)20(17-34)8-10-33-14-18-12-21(16-33)24-2-1-3-25(36)35(24)15-18/h1-7,18-21H,8-17H2,(H,32,39)(H,37,38)/t18-,19-,20-,21+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 546.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 45360498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).