1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea

C16H15ClF3N5O — CID 155535068

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccncn2)C1
InChIInChI=1S/C16H15ClF3N5O/c17-13-2-1-10(7-12(13)16(18,19)20)23-15(26)24-11-4-6-25(8-11)14-3-5-21-9-22-14/h1-3,5,7,9,11H,4,6,8H2,(H2,23,24,26)/t11-/m0/s1
InChIKeyFVQZZHWWCJEMQH-NSHDSACASA-N
MW385.78 g/mol
LogP3.55
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea (PubChem CID 155535068) has the molecular formula C16H15ClF3N5O and a molecular weight of 385.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea
PubChem CID155535068
Molecular FormulaC16H15ClF3N5O
Molecular Weight385.78 g/mol
Exact Mass385.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccncn2)C1
InChIInChI=1S/C16H15ClF3N5O/c17-13-2-1-10(7-12(13)16(18,19)20)23-15(26)24-11-4-6-25(8-11)14-3-5-21-9-22-14/h1-3,5,7,9,11H,4,6,8H2,(H2,23,24,26)/t11-/m0/s1
InChIKeyFVQZZHWWCJEMQH-NSHDSACASA-N
XLogP3.55
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea (CID 155535068) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccncn2)C1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea?
The InChIKey is FVQZZHWWCJEMQH-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClF3N5O/c17-13-2-1-10(7-12(13)16(18,19)20)23-15(26)24-11-4-6-25(8-11)14-3-5-21-9-22-14/h1-3,5,7,9,11H,4,6,8H2,(H2,23,24,26)/t11-/m0/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea has a molecular weight of 385.78 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 155535068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).