4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide

C21H20F3N5O2 — CID 66763335

IUPAC4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide
SMILESNC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(N[C@H]3CCCNC3)ncnc12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)31-15-5-3-12(4-6-15)13-8-16(19(25)30)18-17(9-13)20(28-11-27-18)29-14-2-1-7-26-10-14/h3-6,8-9,11,14,26H,1-2,7,10H2,(H2,25,30)(H,27,28,29)/t14-/m0/s1
InChIKeyJZSOIKWBCKPKSW-AWEZNQCLSA-N
MW431.42 g/mol
LogP3.46
Rot. Bonds5

About 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide

4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide (PubChem CID 66763335) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide
PubChem CID66763335
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide
SMILESNC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(N[C@H]3CCCNC3)ncnc12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)31-15-5-3-12(4-6-15)13-8-16(19(25)30)18-17(9-13)20(28-11-27-18)29-14-2-1-7-26-10-14/h3-6,8-9,11,14,26H,1-2,7,10H2,(H2,25,30)(H,27,28,29)/t14-/m0/s1
InChIKeyJZSOIKWBCKPKSW-AWEZNQCLSA-N
XLogP3.46
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide (CID 66763335) is 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide is NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(N[C@H]3CCCNC3)ncnc12.
What is the InChIKey of 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide?
The InChIKey is JZSOIKWBCKPKSW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)31-15-5-3-12(4-6-15)13-8-16(19(25)30)18-17(9-13)20(28-11-27-18)29-14-2-1-7-26-10-14/h3-6,8-9,11,14,26H,1-2,7,10H2,(H2,25,30)(H,27,28,29)/t14-/m0/s1.
What are the key properties of 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide?
4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethoxy)phenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 66763335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).