1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea

C19H26F3N3O3 — CID 144935184

IUPAC1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
SMILESCC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(C)c2)CC1
InChIInChI=1S/C19H26F3N3O3/c1-4-12(2)17(26)25-9-7-14(8-10-25)23-18(27)24-15-5-6-16(13(3)11-15)28-19(20,21)22/h5-6,11-12,14H,4,7-10H2,1-3H3,(H2,23,24,27)/t12-/m0/s1
InChIKeyJMGRPBWQZRQKFW-LBPRGKRZSA-N
MW401.43 g/mol
LogP4.05
Rot. Bonds5

About 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea

1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea (PubChem CID 144935184) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
PubChem CID144935184
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
SMILESCC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(C)c2)CC1
InChIInChI=1S/C19H26F3N3O3/c1-4-12(2)17(26)25-9-7-14(8-10-25)23-18(27)24-15-5-6-16(13(3)11-15)28-19(20,21)22/h5-6,11-12,14H,4,7-10H2,1-3H3,(H2,23,24,27)/t12-/m0/s1
InChIKeyJMGRPBWQZRQKFW-LBPRGKRZSA-N
XLogP4.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71680197
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-3-hydroxy-2-methylbutanoyl]piperidin-4-yl]urea
CID 165412124
1-(6-chloro-5-methyl-2-pyridinyl)-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea
CID 129258078
2-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 118712050
ethyl 4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 51082659
1-cyclobutyl-3-(4-methoxy-3-methylphenyl)urea
CID 115617939
1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68950094
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
4-fluoro-N-[1-(2-methylbutanoyl)piperidin-4-yl]benzamide
CID 46592883
methyl 4-[(3-fluoro-4-methylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 86842324
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
CID 134297449
2-chloro-N-[3-methyl-4-(trifluoromethoxy)phenyl]acetamide
CID 166430570

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea (CID 144935184) is 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea is CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(C)c2)CC1.
What is the InChIKey of 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea?
The InChIKey is JMGRPBWQZRQKFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-4-12(2)17(26)25-9-7-14(8-10-25)23-18(27)24-15-5-6-16(13(3)11-15)28-19(20,21)22/h5-6,11-12,14H,4,7-10H2,1-3H3,(H2,23,24,27)/t12-/m0/s1.
What are the key properties of 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea?
1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea has a molecular weight of 401.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 144935184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).