1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine

C22H21F3N4OS — CID 144961568

IUPAC1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine
SMILESFC(F)(F)Oc1cccc(SNC2CCN(Cc3ccc(-c4cncnc4)cc3)C2)c1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)30-20-2-1-3-21(10-20)31-28-19-8-9-29(14-19)13-16-4-6-17(7-5-16)18-11-26-15-27-12-18/h1-7,10-12,15,19,28H,8-9,13-14H2
InChIKeyRWLZZJMPDPYUJK-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.91
Rot. Bonds7

About 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine

1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine (PubChem CID 144961568) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine
PubChem CID144961568
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine
SMILESFC(F)(F)Oc1cccc(SNC2CCN(Cc3ccc(-c4cncnc4)cc3)C2)c1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)30-20-2-1-3-21(10-20)31-28-19-8-9-29(14-19)13-16-4-6-17(7-5-16)18-11-26-15-27-12-18/h1-7,10-12,15,19,28H,8-9,13-14H2
InChIKeyRWLZZJMPDPYUJK-UHFFFAOYSA-N
XLogP4.91
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
CID 118521664
N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130211571
N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130224647
N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
CID 118521607
N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
CID 123533179
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
N-[(5-chloro-2-pyridinyl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 144961575
1-[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyrrolidin-3-ol
CID 165424536
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
1-cyclopentyl-3-[1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-yl]urea
CID 134799472
(3R)-1-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine
CID 71648802
(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine
CID 160901312

Frequently Asked Questions

What is the IUPAC name of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine?
The IUPAC name of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine (CID 144961568) is 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine?
The canonical SMILES for 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine is FC(F)(F)Oc1cccc(SNC2CCN(Cc3ccc(-c4cncnc4)cc3)C2)c1.
What is the InChIKey of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine?
The InChIKey is RWLZZJMPDPYUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c23-22(24,25)30-20-2-1-3-21(10-20)31-28-19-8-9-29(14-19)13-16-4-6-17(7-5-16)18-11-26-15-27-12-18/h1-7,10-12,15,19,28H,8-9,13-14H2.
What are the key properties of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine?
1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine has a molecular weight of 446.50 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine is sourced from PubChem (CID 144961568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).