1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane

C27H34F3N5O2S — CID 158450634

IUPAC1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane
SMILESO=C(Nc1ccc(C(F)(F)F)nc1)N[C@H]1CCCN(c2ccc(C3(CN4CCCC4)CCC3)cc2)C1=O.S
InChIInChI=1S/C27H32F3N5O2.H2S/c28-27(29,30)23-11-8-20(17-31-23)32-25(37)33-22-5-3-16-35(24(22)36)21-9-6-19(7-10-21)26(12-4-13-26)18-34-14-1-2-15-34;/h6-11,17,22H,1-5,12-16,18H2,(H2,32,33,37);1H2/t22-;/m0./s1
InChIKeyHDXZLSGWZHBJHA-FTBISJDPSA-N
MW549.66 g/mol
LogP5.05
Rot. Bonds6

About 1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane

1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane (PubChem CID 158450634) has the molecular formula C27H34F3N5O2S and a molecular weight of 549.66 g/mol. Its IUPAC name is 1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane.

Molecular Properties

Compound Name1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane
PubChem CID158450634
Molecular FormulaC27H34F3N5O2S
Molecular Weight549.66 g/mol
Exact Mass549.24
IUPAC Name1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane
SMILESO=C(Nc1ccc(C(F)(F)F)nc1)N[C@H]1CCCN(c2ccc(C3(CN4CCCC4)CCC3)cc2)C1=O.S
InChIInChI=1S/C27H32F3N5O2.H2S/c28-27(29,30)23-11-8-20(17-31-23)32-25(37)33-22-5-3-16-35(24(22)36)21-9-6-19(7-10-21)26(12-4-13-26)18-34-14-1-2-15-34;/h6-11,17,22H,1-5,12-16,18H2,(H2,32,33,37);1H2/t22-;/m0./s1
InChIKeyHDXZLSGWZHBJHA-FTBISJDPSA-N
XLogP5.05
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane?
The IUPAC name of 1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane (CID 158450634) is 1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane.
What is the SMILES notation for 1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane?
The canonical SMILES for 1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane is O=C(Nc1ccc(C(F)(F)F)nc1)N[C@H]1CCCN(c2ccc(C3(CN4CCCC4)CCC3)cc2)C1=O.S.
What is the InChIKey of 1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane?
The InChIKey is HDXZLSGWZHBJHA-FTBISJDPSA-N. The full InChI is InChI=1S/C27H32F3N5O2.H2S/c28-27(29,30)23-11-8-20(17-31-23)32-25(37)33-22-5-3-16-35(24(22)36)21-9-6-19(7-10-21)26(12-4-13-26)18-34-14-1-2-15-34;/h6-11,17,22H,1-5,12-16,18H2,(H2,32,33,37);1H2/t22-;/m0./s1.
What are the key properties of 1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane?
1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane has a molecular weight of 549.66 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane is sourced from PubChem (CID 158450634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).