tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate

C31H35FN4O4 — CID 177196259

IUPACtert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate
SMILESCOc1nccc(C(=O)N[C@H](C)c2ccc(C(=C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C31H35FN4O4/c1-20(34-28(37)26-14-17-33-29(35-26)39-5)21-6-8-22(9-7-21)27(23-10-12-25(32)13-11-23)24-15-18-36(19-16-24)30(38)40-31(2,3)4/h6-14,17,20H,15-16,18-19H2,1-5H3,(H,34,37)/t20-/m1/s1
InChIKeyUJLDRUDYHPTYSD-HXUWFJFHSA-N
MW546.64 g/mol
LogP5.95
Rot. Bonds6

About tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 177196259) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate
PubChem CID177196259
Molecular FormulaC31H35FN4O4
Molecular Weight546.64 g/mol
Exact Mass546.26
IUPAC Nametert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate
SMILESCOc1nccc(C(=O)N[C@H](C)c2ccc(C(=C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C31H35FN4O4/c1-20(34-28(37)26-14-17-33-29(35-26)39-5)21-6-8-22(9-7-21)27(23-10-12-25(32)13-11-23)24-15-18-36(19-16-24)30(38)40-31(2,3)4/h6-14,17,20H,15-16,18-19H2,1-5H3,(H,34,37)/t20-/m1/s1
InChIKeyUJLDRUDYHPTYSD-HXUWFJFHSA-N
XLogP5.95
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196854
tert-butyl 4-[3-[[(1R)-1-[4-[(4-fluorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]phenyl]ethyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 177196916
tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[[2-(oxan-4-yl)pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196921
tert-butyl 6-[[4-[(1R)-1-[(2-chloropyrimidine-4-carbonyl)amino]ethyl]phenyl]-(5-fluoro-2-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196304
tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196289
tert-butyl 4-[5-[[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 177196945
tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196965
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 177196375
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706
2-N,6-N-bis[1-(4-fluorophenyl)ethyl]pyridine-2,6-dicarboxamide
CID 46430353
5-ethoxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide
CID 177196991
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate (CID 177196259) is tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate is COc1nccc(C(=O)N[C@H](C)c2ccc(C(=C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(F)cc3)cc2)n1.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is UJLDRUDYHPTYSD-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-20(34-28(37)26-14-17-33-29(35-26)39-5)21-6-8-22(9-7-21)27(23-10-12-25(32)13-11-23)24-15-18-36(19-16-24)30(38)40-31(2,3)4/h6-14,17,20H,15-16,18-19H2,1-5H3,(H,34,37)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 546.64 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 177196259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).