N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H24F3N5O3 — CID 118967168

IUPACN-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCC(C(=O)CO)C2)ncc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O3/c1-2-19(33)28-16-8-3-4-9-17(16)29-20-15(22(23,24)25)11-26-21(30-20)27-14-7-5-6-13(10-14)18(32)12-31/h2-4,8-9,11,13-14,31H,1,5-7,10,12H2,(H,28,33)(H2,26,27,29,30)/t13?,14-/m0/s1
InChIKeyAIHIDCSRAVXGSN-KZUDCZAMSA-N
MW463.46 g/mol
LogP3.90
Rot. Bonds8

About N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 118967168) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID118967168
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC NameN-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCC(C(=O)CO)C2)ncc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O3/c1-2-19(33)28-16-8-3-4-9-17(16)29-20-15(22(23,24)25)11-26-21(30-20)27-14-7-5-6-13(10-14)18(32)12-31/h2-4,8-9,11,13-14,31H,1,5-7,10,12H2,(H,28,33)(H2,26,27,29,30)/t13?,14-/m0/s1
InChIKeyAIHIDCSRAVXGSN-KZUDCZAMSA-N
XLogP3.90
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 118967168) is N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCC(C(=O)CO)C2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AIHIDCSRAVXGSN-KZUDCZAMSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-2-19(33)28-16-8-3-4-9-17(16)29-20-15(22(23,24)25)11-26-21(30-20)27-14-7-5-6-13(10-14)18(32)12-31/h2-4,8-9,11,13-14,31H,1,5-7,10,12H2,(H,28,33)(H2,26,27,29,30)/t13?,14-/m0/s1.
What are the key properties of N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 463.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118967168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).