1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

C19H16ClF6N3O — CID 23579420

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(N2CCCC2)cc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF6N3O/c20-16-4-3-12(10-15(16)19(24,25)26)27-17(30)28-13-7-11(18(21,22)23)8-14(9-13)29-5-1-2-6-29/h3-4,7-10H,1-2,5-6H2,(H2,27,28,30)
InChIKeyNNNHNHMIPVAYHD-UHFFFAOYSA-N
MW451.80 g/mol
LogP6.62
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 23579420) has the molecular formula C19H16ClF6N3O and a molecular weight of 451.80 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID23579420
Molecular FormulaC19H16ClF6N3O
Molecular Weight451.80 g/mol
Exact Mass451.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(N2CCCC2)cc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF6N3O/c20-16-4-3-12(10-15(16)19(24,25)26)27-17(30)28-13-7-11(18(21,22)23)8-14(9-13)29-5-1-2-6-29/h3-4,7-10H,1-2,5-6H2,(H2,27,28,30)
InChIKeyNNNHNHMIPVAYHD-UHFFFAOYSA-N
XLogP6.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.80
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 71790110
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226611
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 22137837
2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide
CID 121264506
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea
CID 123268230
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-piperidin-1-ylpyridazine-3-carboxamide
CID 109112603
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334296
N-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 44548539
2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 23579420) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(N2CCCC2)cc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is NNNHNHMIPVAYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6N3O/c20-16-4-3-12(10-15(16)19(24,25)26)27-17(30)28-13-7-11(18(21,22)23)8-14(9-13)29-5-1-2-6-29/h3-4,7-10H,1-2,5-6H2,(H2,27,28,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 451.80 g/mol, XLogP of 6.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23579420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).