tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate

C27H33F3N4O6S — CID 123905699

IUPACtert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
SMILESCC#CC1CN(S(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ccc(C(O)(COC)C(F)(F)F)cc1
InChIInChI=1S/C27H33F3N4O6S/c1-6-7-21-17-33(41(37,38)22-12-13-23(31-16-22)32-24(35)40-25(2,3)4)14-15-34(21)20-10-8-19(9-11-20)26(36,18-39-5)27(28,29)30/h8-13,16,21,36H,14-15,17-18H2,1-5H3,(H,31,32,35)
InChIKeyBWUVWTSCSZWQPL-UHFFFAOYSA-N
MW598.64 g/mol
LogP3.73
Rot. Bonds7

About tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate

tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate (PubChem CID 123905699) has the molecular formula C27H33F3N4O6S and a molecular weight of 598.64 g/mol. Its IUPAC name is tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
PubChem CID123905699
Molecular FormulaC27H33F3N4O6S
Molecular Weight598.64 g/mol
Exact Mass598.21
IUPAC Nametert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
SMILESCC#CC1CN(S(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ccc(C(O)(COC)C(F)(F)F)cc1
InChIInChI=1S/C27H33F3N4O6S/c1-6-7-21-17-33(41(37,38)22-12-13-23(31-16-22)32-24(35)40-25(2,3)4)14-15-34(21)20-10-8-19(9-11-20)26(36,18-39-5)27(28,29)30/h8-13,16,21,36H,14-15,17-18H2,1-5H3,(H,31,32,35)
InChIKeyBWUVWTSCSZWQPL-UHFFFAOYSA-N
XLogP3.73
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.64
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate (CID 123905699) is tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate is CC#CC1CN(S(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ccc(C(O)(COC)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate?
The InChIKey is BWUVWTSCSZWQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O6S/c1-6-7-21-17-33(41(37,38)22-12-13-23(31-16-22)32-24(35)40-25(2,3)4)14-15-34(21)20-10-8-19(9-11-20)26(36,18-39-5)27(28,29)30/h8-13,16,21,36H,14-15,17-18H2,1-5H3,(H,31,32,35).
What are the key properties of tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate has a molecular weight of 598.64 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate is sourced from PubChem (CID 123905699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).