tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate

C31H49FN4O4S — CID 58723515

IUPACtert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CCN1C(c1cccc(F)c1)C1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C31H49FN4O4S/c1-23-22-34(31(5)13-17-33(18-14-31)29(37)40-30(2,3)4)19-20-36(23)28(25-7-6-8-26(32)21-25)24-11-15-35(16-12-24)41(38,39)27-9-10-27/h6-8,21,23-24,27-28H,9-20,22H2,1-5H3/t23-,28?/m0/s1
InChIKeySKHGGXJHQWDPLD-UHFKCPIBSA-N
MW592.82 g/mol
LogP4.87
Rot. Bonds6

About tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 58723515) has the molecular formula C31H49FN4O4S and a molecular weight of 592.82 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID58723515
Molecular FormulaC31H49FN4O4S
Molecular Weight592.82 g/mol
Exact Mass592.35
IUPAC Nametert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CCN1C(c1cccc(F)c1)C1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C31H49FN4O4S/c1-23-22-34(31(5)13-17-33(18-14-31)29(37)40-30(2,3)4)19-20-36(23)28(25-7-6-8-26(32)21-25)24-11-15-35(16-12-24)41(38,39)27-9-10-27/h6-8,21,23-24,27-28H,9-20,22H2,1-5H3/t23-,28?/m0/s1
InChIKeySKHGGXJHQWDPLD-UHFKCPIBSA-N
XLogP4.87
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.82
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate (CID 58723515) is tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate is C[C@H]1CN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CCN1C(c1cccc(F)c1)C1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is SKHGGXJHQWDPLD-UHFKCPIBSA-N. The full InChI is InChI=1S/C31H49FN4O4S/c1-23-22-34(31(5)13-17-33(18-14-31)29(37)40-30(2,3)4)19-20-36(23)28(25-7-6-8-26(32)21-25)24-11-15-35(16-12-24)41(38,39)27-9-10-27/h6-8,21,23-24,27-28H,9-20,22H2,1-5H3/t23-,28?/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 592.82 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58723515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).