tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate

C39H48F2N4O2 — CID 126707492

IUPACtert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
SMILESC/C(=N\c1ccc(C2CCCN2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C39H48F2N4O2/c1-26-23-30(15-16-34(26)42-27(2)35-13-9-20-45(35)38(46)47-39(3,4)5)36-14-10-19-44(36)31-24-32(40)37(33(41)25-31)43-21-17-29(18-22-43)28-11-7-6-8-12-28/h6-8,11-12,15-16,23-25,29,35-36H,9-10,13-14,17-22H2,1-5H3/b42-27+/t35-,36?/m0/s1
InChIKeyVPKQLHCBAJYFOH-OEJKPJJHSA-N
MW642.84 g/mol
LogP9.49
Rot. Bonds6

About tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate (PubChem CID 126707492) has the molecular formula C39H48F2N4O2 and a molecular weight of 642.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
PubChem CID126707492
Molecular FormulaC39H48F2N4O2
Molecular Weight642.84 g/mol
Exact Mass642.37
IUPAC Nametert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
SMILESC/C(=N\c1ccc(C2CCCN2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C39H48F2N4O2/c1-26-23-30(15-16-34(26)42-27(2)35-13-9-20-45(35)38(46)47-39(3,4)5)36-14-10-19-44(36)31-24-32(40)37(33(41)25-31)43-21-17-29(18-22-43)28-11-7-6-8-12-28/h6-8,11-12,15-16,23-25,29,35-36H,9-10,13-14,17-22H2,1-5H3/b42-27+/t35-,36?/m0/s1
InChIKeyVPKQLHCBAJYFOH-OEJKPJJHSA-N
XLogP9.49
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58031888
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 158207720
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163599831
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
1-O-tert-butyl 2-O-[(1S,2R)-2-phenylcyclohexyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 101061293
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
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CID 66523283
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CID 93481126

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate (CID 126707492) is tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate is C/C(=N\c1ccc(C2CCCN2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
The InChIKey is VPKQLHCBAJYFOH-OEJKPJJHSA-N. The full InChI is InChI=1S/C39H48F2N4O2/c1-26-23-30(15-16-34(26)42-27(2)35-13-9-20-45(35)38(46)47-39(3,4)5)36-14-10-19-44(36)31-24-32(40)37(33(41)25-31)43-21-17-29(18-22-43)28-11-7-6-8-12-28/h6-8,11-12,15-16,23-25,29,35-36H,9-10,13-14,17-22H2,1-5H3/b42-27+/t35-,36?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate has a molecular weight of 642.84 g/mol, XLogP of 9.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126707492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).