1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

C17H16F4N4O — CID 99874842

IUPAC1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H16F4N4O/c18-12-2-4-13(5-3-12)23-16(26)24-14-7-8-25(10-14)15-6-1-11(9-22-15)17(19,20)21/h1-6,9,14H,7-8,10H2,(H2,23,24,26)/t14-/m1/s1
InChIKeyDKFQFXLOJRJKAI-CQSZACIVSA-N
MW368.33 g/mol
LogP3.64
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (PubChem CID 99874842) has the molecular formula C17H16F4N4O and a molecular weight of 368.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
PubChem CID99874842
Molecular FormulaC17H16F4N4O
Molecular Weight368.33 g/mol
Exact Mass368.13
IUPAC Name1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H16F4N4O/c18-12-2-4-13(5-3-12)23-16(26)24-14-7-8-25(10-14)15-6-1-11(9-22-15)17(19,20)21/h1-6,9,14H,7-8,10H2,(H2,23,24,26)/t14-/m1/s1
InChIKeyDKFQFXLOJRJKAI-CQSZACIVSA-N
XLogP3.64
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 121142878
1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea
CID 95275164
2,2-dimethyl-N-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 124760927
1-benzhydryl-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 99874849
2-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142573
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
4-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142844
1-propan-2-yl-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]urea
CID 95714073
N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 47282597
4-phenyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142833
2-chloro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142758
3-phenyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 121142755

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (CID 99874842) is 1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The InChIKey is DKFQFXLOJRJKAI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16F4N4O/c18-12-2-4-13(5-3-12)23-16(26)24-14-7-8-25(10-14)15-6-1-11(9-22-15)17(19,20)21/h1-6,9,14H,7-8,10H2,(H2,23,24,26)/t14-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea has a molecular weight of 368.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 99874842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).