1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea

C18H15ClF6N4O — CID 155529020

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C18H15ClF6N4O/c19-14-3-1-10(7-13(14)17(20,21)22)27-16(30)28-11-5-6-29(9-11)12-2-4-15(26-8-12)18(23,24)25/h1-4,7-8,11H,5-6,9H2,(H2,27,28,30)/t11-/m0/s1
InChIKeyCKVJRBWAZAEHCJ-NSHDSACASA-N
MW452.79 g/mol
LogP5.17
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea (PubChem CID 155529020) has the molecular formula C18H15ClF6N4O and a molecular weight of 452.79 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea
PubChem CID155529020
Molecular FormulaC18H15ClF6N4O
Molecular Weight452.79 g/mol
Exact Mass452.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C18H15ClF6N4O/c19-14-3-1-10(7-13(14)17(20,21)22)27-16(30)28-11-5-6-29(9-11)12-2-4-15(26-8-12)18(23,24)25/h1-4,7-8,11H,5-6,9H2,(H2,27,28,30)/t11-/m0/s1
InChIKeyCKVJRBWAZAEHCJ-NSHDSACASA-N
XLogP5.17
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.79
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea (CID 155529020) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea?
The InChIKey is CKVJRBWAZAEHCJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H15ClF6N4O/c19-14-3-1-10(7-13(14)17(20,21)22)27-16(30)28-11-5-6-29(9-11)12-2-4-15(26-8-12)18(23,24)25/h1-4,7-8,11H,5-6,9H2,(H2,27,28,30)/t11-/m0/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea has a molecular weight of 452.79 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 155529020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).