(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

C33H32F7N3O5 — CID 170901150

IUPAC(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
SMILESCOc1ccc(/C=C/C(=O)N2CCC(O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=CC(F)(F)F
InChIInChI=1S/C33H32F7N3O5/c1-48-26-8-2-17(3-9-27(45)43-12-10-19(44)11-13-43)14-22(26)30(46)42-29-21-6-5-20(23(21)16-32(35,36)37)28(29)31(47)41-18-4-7-25(34)24(15-18)33(38,39)40/h2-4,7-9,14-16,19-21,28-29,44H,5-6,10-13H2,1H3,(H,41,47)(H,42,46)/b9-3+,23-16?/t20-,21+,28-,29+/m0/s1
InChIKeyZUXZQNVAKAKAFL-OLBQKCLMSA-N
MW683.62 g/mol
LogP5.73
Rot. Bonds7

About (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

(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 (PubChem CID 170901150) has the molecular formula C33H32F7N3O5 and a molecular weight of 683.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170901150
Molecular FormulaC33H32F7N3O5
Molecular Weight683.62 g/mol
Exact Mass683.22
IUPAC Name(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
SMILESCOc1ccc(/C=C/C(=O)N2CCC(O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=CC(F)(F)F
InChIInChI=1S/C33H32F7N3O5/c1-48-26-8-2-17(3-9-27(45)43-12-10-19(44)11-13-43)14-22(26)30(46)42-29-21-6-5-20(23(21)16-32(35,36)37)28(29)31(47)41-18-4-7-25(34)24(15-18)33(38,39)40/h2-4,7-9,14-16,19-21,28-29,44H,5-6,10-13H2,1H3,(H,41,47)(H,42,46)/b9-3+,23-16?/t20-,21+,28-,29+/m0/s1
InChIKeyZUXZQNVAKAKAFL-OLBQKCLMSA-N
XLogP5.73
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.62
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
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
(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
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]-2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carboxamide
CID 176589825
5-bromo-N-[(2R,3S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]-2-methoxypyridine-3-carboxamide
CID 171853828
5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide
CID 172550846
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
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate
CID 167111011

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=C/C(=O)N2CCC(O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=CC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is ZUXZQNVAKAKAFL-OLBQKCLMSA-N. The full InChI is InChI=1S/C33H32F7N3O5/c1-48-26-8-2-17(3-9-27(45)43-12-10-19(44)11-13-43)14-22(26)30(46)42-29-21-6-5-20(23(21)16-32(35,36)37)28(29)31(47)41-18-4-7-25(34)24(15-18)33(38,39)40/h2-4,7-9,14-16,19-21,28-29,44H,5-6,10-13H2,1H3,(H,41,47)(H,42,46)/b9-3+,23-16?/t20-,21+,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 683.62 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170901150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).