cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C22H24F4N6O2 — CID 140649822

IUPACcis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESC/C=C/C(=O)Nc1cc(F)ccc1Nc1nc(N[C@@H]2CCC[C@H](C(N)=O)C2)ncc1C(F)(F)F
InChIInChI=1S/C22H24F4N6O2/c1-2-4-18(33)30-17-10-13(23)7-8-16(17)31-20-15(22(24,25)26)11-28-21(32-20)29-14-6-3-5-12(9-14)19(27)34/h2,4,7-8,10-12,14H,3,5-6,9H2,1H3,(H2,27,34)(H,30,33)(H2,28,29,31,32)/b4-2+/t12-,14+/m0/s1
InChIKeyZFOCMZDBIIZBDH-AAMVCFQGSA-N
MW480.47 g/mol
LogP4.35
Rot. Bonds7

About cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 140649822) has the molecular formula C22H24F4N6O2 and a molecular weight of 480.47 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID140649822
Molecular FormulaC22H24F4N6O2
Molecular Weight480.47 g/mol
Exact Mass480.19
IUPAC Namecis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESC/C=C/C(=O)Nc1cc(F)ccc1Nc1nc(N[C@@H]2CCC[C@H](C(N)=O)C2)ncc1C(F)(F)F
InChIInChI=1S/C22H24F4N6O2/c1-2-4-18(33)30-17-10-13(23)7-8-16(17)31-20-15(22(24,25)26)11-28-21(32-20)29-14-6-3-5-12(9-14)19(27)34/h2,4,7-8,10-12,14H,3,5-6,9H2,1H3,(H2,27,34)(H,30,33)(H2,28,29,31,32)/b4-2+/t12-,14+/m0/s1
InChIKeyZFOCMZDBIIZBDH-AAMVCFQGSA-N
XLogP4.35
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 140649822) is cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is C/C=C/C(=O)Nc1cc(F)ccc1Nc1nc(N[C@@H]2CCC[C@H](C(N)=O)C2)ncc1C(F)(F)F.
What is the InChIKey of cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is ZFOCMZDBIIZBDH-AAMVCFQGSA-N. The full InChI is InChI=1S/C22H24F4N6O2/c1-2-4-18(33)30-17-10-13(23)7-8-16(17)31-20-15(22(24,25)26)11-28-21(32-20)29-14-6-3-5-12(9-14)19(27)34/h2,4,7-8,10-12,14H,3,5-6,9H2,1H3,(H2,27,34)(H,30,33)(H2,28,29,31,32)/b4-2+/t12-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 480.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 140649822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).