1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

C24H23F3N4O — CID 99874850

IUPAC1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESO=C(NC(c1ccccc1)c1ccccc1)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)19-11-12-21(28-15-19)31-14-13-20(16-31)29-23(32)30-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15,20,22H,13-14,16H2,(H2,29,30,32)/t20-/m0/s1
InChIKeyHMJFPVFRWGIUCA-FQEVSTJZSA-N
MW440.47 g/mol
LogP4.77
Rot. Bonds5

About 1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (PubChem CID 99874850) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
PubChem CID99874850
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC Name1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESO=C(NC(c1ccccc1)c1ccccc1)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)19-11-12-21(28-15-19)31-14-13-20(16-31)29-23(32)30-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15,20,22H,13-14,16H2,(H2,29,30,32)/t20-/m0/s1
InChIKeyHMJFPVFRWGIUCA-FQEVSTJZSA-N
XLogP4.77
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (CID 99874850) is 1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is O=C(NC(c1ccccc1)c1ccccc1)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The InChIKey is HMJFPVFRWGIUCA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23F3N4O/c25-24(26,27)19-11-12-21(28-15-19)31-14-13-20(16-31)29-23(32)30-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15,20,22H,13-14,16H2,(H2,29,30,32)/t20-/m0/s1.
What are the key properties of 1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea has a molecular weight of 440.47 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 99874850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).