1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea

C23H25F4N5O5S — CID 142493553

IUPAC1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)NCC1(c2ccc(N3C[C@H](O)C[C@@H](NC(=O)Nc4ncc(C(F)(F)F)cc4F)C3=O)cc2)CC1
InChIInChI=1S/C23H25F4N5O5S/c1-38(36,37)29-12-22(6-7-22)13-2-4-15(5-3-13)32-11-16(33)9-18(20(32)34)30-21(35)31-19-17(24)8-14(10-28-19)23(25,26)27/h2-5,8,10,16,18,29,33H,6-7,9,11-12H2,1H3,(H2,28,30,31,35)/t16-,18-/m1/s1
InChIKeyKREFKCNZQOPEJY-SJLPKXTDSA-N
MW559.54 g/mol
LogP2.11
Rot. Bonds7

About 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea

1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 142493553) has the molecular formula C23H25F4N5O5S and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID142493553
Molecular FormulaC23H25F4N5O5S
Molecular Weight559.54 g/mol
Exact Mass559.15
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)NCC1(c2ccc(N3C[C@H](O)C[C@@H](NC(=O)Nc4ncc(C(F)(F)F)cc4F)C3=O)cc2)CC1
InChIInChI=1S/C23H25F4N5O5S/c1-38(36,37)29-12-22(6-7-22)13-2-4-15(5-3-13)32-11-16(33)9-18(20(32)34)30-21(35)31-19-17(24)8-14(10-28-19)23(25,26)27/h2-5,8,10,16,18,29,33H,6-7,9,11-12H2,1H3,(H2,28,30,31,35)/t16-,18-/m1/s1
InChIKeyKREFKCNZQOPEJY-SJLPKXTDSA-N
XLogP2.11
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea with MolForge

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Related Compounds

1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493678
tert-butyl N-[(3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]carbamate
CID 153408838
1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 142493575
1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493572
1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129227249
1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
CID 142493605
1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226953
1-[(3S)-2-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;sulfane
CID 158450634
[(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid
CID 137357063
1-[(3R)-1-[4-(3-hydroxypiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971350
1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139455080
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-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 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) is 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea is CS(=O)(=O)NCC1(c2ccc(N3C[C@H](O)C[C@@H](NC(=O)Nc4ncc(C(F)(F)F)cc4F)C3=O)cc2)CC1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is KREFKCNZQOPEJY-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H25F4N5O5S/c1-38(36,37)29-12-22(6-7-22)13-2-4-15(5-3-13)32-11-16(33)9-18(20(32)34)30-21(35)31-19-17(24)8-14(10-28-19)23(25,26)27/h2-5,8,10,16,18,29,33H,6-7,9,11-12H2,1H3,(H2,28,30,31,35)/t16-,18-/m1/s1.
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea?
1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 559.54 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 142493553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).