tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate

C37H35F5N2O7 — CID 171854498

IUPACtert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate
SMILESCOC(=O)/C=C1\[C@H]2CC[C@@H]1[C@H](C(=O)Nc1ccc(F)c(C(F)(F)F)c1)[C@@H]2NC(=O)c1cc(-c2cc(C(=O)OC(C)(C)C)ccc2F)ccc1OC
InChIInChI=1S/C37H35F5N2O7/c1-36(2,3)51-35(48)19-6-11-27(38)23(15-19)18-7-13-29(49-4)25(14-18)33(46)44-32-22-10-9-21(24(22)17-30(45)50-5)31(32)34(47)43-20-8-12-28(39)26(16-20)37(40,41)42/h6-8,11-17,21-22,31-32H,9-10H2,1-5H3,(H,43,47)(H,44,46)/b24-17-/t21-,22+,31-,32+/m0/s1
InChIKeyAOTNHQZUYGPMQZ-RVYRCRFESA-N
MW714.68 g/mol
LogP7.11
Rot. Bonds8

About tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate

tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate (PubChem CID 171854498) has the molecular formula C37H35F5N2O7 and a molecular weight of 714.68 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate
PubChem CID171854498
Molecular FormulaC37H35F5N2O7
Molecular Weight714.68 g/mol
Exact Mass714.24
IUPAC Nametert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate
SMILESCOC(=O)/C=C1\[C@H]2CC[C@@H]1[C@H](C(=O)Nc1ccc(F)c(C(F)(F)F)c1)[C@@H]2NC(=O)c1cc(-c2cc(C(=O)OC(C)(C)C)ccc2F)ccc1OC
InChIInChI=1S/C37H35F5N2O7/c1-36(2,3)51-35(48)19-6-11-27(38)23(15-19)18-7-13-29(49-4)25(14-18)33(46)44-32-22-10-9-21(24(22)17-30(45)50-5)31(32)34(47)43-20-8-12-28(39)26(16-20)37(40,41)42/h6-8,11-17,21-22,31-32H,9-10H2,1-5H3,(H,43,47)(H,44,46)/b24-17-/t21-,22+,31-,32+/m0/s1
InChIKeyAOTNHQZUYGPMQZ-RVYRCRFESA-N
XLogP7.11
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.68
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate with MolForge

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Related Compounds

(2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid
CID 176816351
(1R,2S,3R,4R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxybenzoyl]amino]-7-(2,2,2-trifluoroethylidene)bicyclo[2.2.1]heptane-2-carboxamide
CID 170901150
(1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 176870581
N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171853845
tert-butyl N-[(2S,3R,7Z)-3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-methoxybenzoyl]amino]-7-(cyclopropylmethylidene)bicyclo[2.2.1]heptane-2-carbonyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 176816378
tert-butyl N-[(1R,2S,3R,4R,7Z)-3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-methoxybenzoyl]amino]-7-(cyclopropylmethylidene)bicyclo[2.2.1]heptane-2-carbonyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 171854495
tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate
CID 167110856
2-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-5-methoxypyridine-4-carboxamide
CID 171853833
N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 176589837
tert-butyl N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 163396096
tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 163396098
4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid
CID 171853832

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate?
The IUPAC name of tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate (CID 171854498) is tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate.
What is the SMILES notation for tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate?
The canonical SMILES for tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate is COC(=O)/C=C1\[C@H]2CC[C@@H]1[C@H](C(=O)Nc1ccc(F)c(C(F)(F)F)c1)[C@@H]2NC(=O)c1cc(-c2cc(C(=O)OC(C)(C)C)ccc2F)ccc1OC.
What is the InChIKey of tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate?
The InChIKey is AOTNHQZUYGPMQZ-RVYRCRFESA-N. The full InChI is InChI=1S/C37H35F5N2O7/c1-36(2,3)51-35(48)19-6-11-27(38)23(15-19)18-7-13-29(49-4)25(14-18)33(46)44-32-22-10-9-21(24(22)17-30(45)50-5)31(32)34(47)43-20-8-12-28(39)26(16-20)37(40,41)42/h6-8,11-17,21-22,31-32H,9-10H2,1-5H3,(H,43,47)(H,44,46)/b24-17-/t21-,22+,31-,32+/m0/s1.
What are the key properties of tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate?
tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate has a molecular weight of 714.68 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate is sourced from PubChem (CID 171854498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).