tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate

C30H37FN4O4 — CID 170041294

IUPACtert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)n2)cc1
InChIInChI=1S/C30H37FN4O4/c1-30(2,3)39-29(36)34-18-16-33(17-19-34)26-14-15-27(32-28(26)31)35(20-22-6-10-24(37-4)11-7-22)21-23-8-12-25(38-5)13-9-23/h6-15H,16-21H2,1-5H3
InChIKeyVOUPDHHSDLAVJZ-UHFFFAOYSA-N
MW536.65 g/mol
LogP5.50
Rot. Bonds8

About tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 170041294) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate
PubChem CID170041294
Molecular FormulaC30H37FN4O4
Molecular Weight536.65 g/mol
Exact Mass536.28
IUPAC Nametert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)n2)cc1
InChIInChI=1S/C30H37FN4O4/c1-30(2,3)39-29(36)34-18-16-33(17-19-34)26-14-15-27(32-28(26)31)35(20-22-6-10-24(37-4)11-7-22)21-23-8-12-25(38-5)13-9-23/h6-15H,16-21H2,1-5H3
InChIKeyVOUPDHHSDLAVJZ-UHFFFAOYSA-N
XLogP5.50
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132
tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 66600288
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
CID 86725376
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-[7-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 165123666
tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
CID 146625046
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
CID 137403777
tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate
CID 171811305
tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate
CID 130202702
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate (CID 170041294) is tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)n2)cc1.
What is the InChIKey of tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VOUPDHHSDLAVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-30(2,3)39-29(36)34-18-16-33(17-19-34)26-14-15-27(32-28(26)31)35(20-22-6-10-24(37-4)11-7-22)21-23-8-12-25(38-5)13-9-23/h6-15H,16-21H2,1-5H3.
What are the key properties of tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 170041294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).