[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid

C17H15Cl2F3N4O2 — CID 67532607

IUPAC[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid
SMILESO=C(O)N(CC1CNCC1c1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C17H15Cl2F3N4O2/c18-13-2-1-9(3-14(13)19)12-7-23-4-10(12)8-26(16(27)28)15-24-5-11(6-25-15)17(20,21)22/h1-3,5-6,10,12,23H,4,7-8H2,(H,27,28)
InChIKeyIQOWTKCZUUKJOQ-UHFFFAOYSA-N
MW435.23 g/mol
LogP4.29
Rot. Bonds4

About [4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid

[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid (PubChem CID 67532607) has the molecular formula C17H15Cl2F3N4O2 and a molecular weight of 435.23 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid
PubChem CID67532607
Molecular FormulaC17H15Cl2F3N4O2
Molecular Weight435.23 g/mol
Exact Mass434.05
IUPAC Name[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid
SMILESO=C(O)N(CC1CNCC1c1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C17H15Cl2F3N4O2/c18-13-2-1-9(3-14(13)19)12-7-23-4-10(12)8-26(16(27)28)15-24-5-11(6-25-15)17(20,21)22/h1-3,5-6,10,12,23H,4,7-8H2,(H,27,28)
InChIKeyIQOWTKCZUUKJOQ-UHFFFAOYSA-N
XLogP4.29
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-3-[2-[1-(3,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479370
US9434719, 290 as TFA salt
CID 90452046
(S)-3-(2-((S)-1-(3,4-dichlorophenyl)ethylamino)pyrimidin-4-yl)-4-isopropyloxazolidin-2-one
CID 86730224
N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081184
N-({2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-pyrrolidin-1-yl]-(tri-fluoromethyl)pyrimidin-5-yl}methyl)propanamide
CID 45378076
{(3S,4S)-3-(3,4-Dichloro-phenyl)-4-[(5-trifluoromethyl-pyrimidin-2-ylamino)-methyl]-pyrrolidin-1-yl}-[1-(1-methyl-cyclopropanecarbonyl)-piperidin-4-yl]-methanone
CID 46897742
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 59448268
1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 59448302
((3S,4S)-3-(3,4-Dichloro-phenyl)-4-{[methyl-(5-trifluoromethyl-pyrimidin-2-yl)-amino]-methyl}-pyrrolidin-1-yl)-[1-(1-methyl-cyclopropanecarbonyl)-piperidin-4-yl]-methanone
CID 59448303
1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 59448318
N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide
CID 59453371
N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 67530553

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid?
The IUPAC name of [4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid (CID 67532607) is [4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid is O=C(O)N(CC1CNCC1c1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cn1.
What is the InChIKey of [4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid?
The InChIKey is IQOWTKCZUUKJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N4O2/c18-13-2-1-9(3-14(13)19)12-7-23-4-10(12)8-26(16(27)28)15-24-5-11(6-25-15)17(20,21)22/h1-3,5-6,10,12,23H,4,7-8H2,(H,27,28).
What are the key properties of [4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid?
[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid has a molecular weight of 435.23 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl-[5-(trifluoromethyl)pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 67532607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).