1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

C23H26F3N5O2S — CID 142493575

IUPAC1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
SMILESCSNCC1(c2ccc(N3CCCC(NC(=O)Nc4ccc(C(F)(F)F)cn4)C3=O)cc2)CC1
InChIInChI=1S/C23H26F3N5O2S/c1-34-28-14-22(10-11-22)15-4-7-17(8-5-15)31-12-2-3-18(20(31)32)29-21(33)30-19-9-6-16(13-27-19)23(24,25)26/h4-9,13,18,28H,2-3,10-12,14H2,1H3,(H2,27,29,30,33)
InChIKeyQZBHVOCHIQBUNL-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.32
Rot. Bonds7

About 1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 142493575) has the molecular formula C23H26F3N5O2S and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID142493575
Molecular FormulaC23H26F3N5O2S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC Name1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
SMILESCSNCC1(c2ccc(N3CCCC(NC(=O)Nc4ccc(C(F)(F)F)cn4)C3=O)cc2)CC1
InChIInChI=1S/C23H26F3N5O2S/c1-34-28-14-22(10-11-22)15-4-7-17(8-5-15)31-12-2-3-18(20(31)32)29-21(33)30-19-9-6-16(13-27-19)23(24,25)26/h4-9,13,18,28H,2-3,10-12,14H2,1H3,(H2,27,29,30,33)
InChIKeyQZBHVOCHIQBUNL-UHFFFAOYSA-N
XLogP4.32
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493572
1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane
CID 158450634
3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one
CID 142493578
1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 166854887
1-[(3R)-1-[4-(3-hydroxypiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971350
1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971437
1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493553
1-[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129227181
1-[(3R)-2-oxo-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226612
1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142493644
1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971351
1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146520329

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (CID 142493575) is 1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is CSNCC1(c2ccc(N3CCCC(NC(=O)Nc4ccc(C(F)(F)F)cn4)C3=O)cc2)CC1.
What is the InChIKey of 1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is QZBHVOCHIQBUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2S/c1-34-28-14-22(10-11-22)15-4-7-17(8-5-15)31-12-2-3-18(20(31)32)29-21(33)30-19-9-6-16(13-27-19)23(24,25)26/h4-9,13,18,28H,2-3,10-12,14H2,1H3,(H2,27,29,30,33).
What are the key properties of 1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 493.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 142493575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).