1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea

C22H30F3N3O — CID 3888000

IUPAC1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C22H30F3N3O/c1-5-6-12-28(20(29)26-21(2,3)4)16-19-11-8-13-27(19)15-17-9-7-10-18(14-17)22(23,24)25/h7-11,13-14H,5-6,12,15-16H2,1-4H3,(H,26,29)
InChIKeySIGIBDLXIAQQEX-UHFFFAOYSA-N
MW409.50 g/mol
LogP5.67
Rot. Bonds7

About 1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea

1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (PubChem CID 3888000) has the molecular formula C22H30F3N3O and a molecular weight of 409.50 g/mol. Its IUPAC name is 1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
PubChem CID3888000
Molecular FormulaC22H30F3N3O
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC Name1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C22H30F3N3O/c1-5-6-12-28(20(29)26-21(2,3)4)16-19-11-8-13-27(19)15-17-9-7-10-18(14-17)22(23,24)25/h7-11,13-14H,5-6,12,15-16H2,1-4H3,(H,26,29)
InChIKeySIGIBDLXIAQQEX-UHFFFAOYSA-N
XLogP5.67
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060
N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 42763441
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 5014886
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide
CID 4568943
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide
CID 4676986
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3505126
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]pentanamide
CID 3587109
N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5095657
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 3359910
3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4299348
N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5214112
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (CID 3888000) is 1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is CCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C.
What is the InChIKey of 1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is SIGIBDLXIAQQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O/c1-5-6-12-28(20(29)26-21(2,3)4)16-19-11-8-13-27(19)15-17-9-7-10-18(14-17)22(23,24)25/h7-11,13-14H,5-6,12,15-16H2,1-4H3,(H,26,29).
What are the key properties of 1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 409.50 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 3888000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).