6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide

C22H24F3N5O3 — CID 118182425

IUPAC6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NCc1cc(C(N)=O)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1)C(N)=O
InChIInChI=1S/C22H24F3N5O3/c1-12(19(26)31)28-11-15-10-18(20(27)32)30-21(29-15)13-2-6-16(7-3-13)33-17-8-4-14(5-9-17)22(23,24)25/h2,4-5,8-10,12,16,28H,3,6-7,11H2,1H3,(H2,26,31)(H2,27,32)/t12-,16?/m0/s1
InChIKeyUDOHHODQWOMOFC-HKALDPMFSA-N
MW463.46 g/mol
LogP2.57
Rot. Bonds8

About 6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide

6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide (PubChem CID 118182425) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is 6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
PubChem CID118182425
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Name6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NCc1cc(C(N)=O)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1)C(N)=O
InChIInChI=1S/C22H24F3N5O3/c1-12(19(26)31)28-11-15-10-18(20(27)32)30-21(29-15)13-2-6-16(7-3-13)33-17-8-4-14(5-9-17)22(23,24)25/h2,4-5,8-10,12,16,28H,3,6-7,11H2,1H3,(H2,26,31)(H2,27,32)/t12-,16?/m0/s1
InChIKeyUDOHHODQWOMOFC-HKALDPMFSA-N
XLogP2.57
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide (CID 118182425) is 6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide is C[C@H](NCc1cc(C(N)=O)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1)C(N)=O.
What is the InChIKey of 6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The InChIKey is UDOHHODQWOMOFC-HKALDPMFSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-12(19(26)31)28-11-15-10-18(20(27)32)30-21(29-15)13-2-6-16(7-3-13)33-17-8-4-14(5-9-17)22(23,24)25/h2,4-5,8-10,12,16,28H,3,6-7,11H2,1H3,(H2,26,31)(H2,27,32)/t12-,16?/m0/s1.
What are the key properties of 6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118182425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).