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

C21H20F3N5O — CID 66764088

IUPAC4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide
SMILESNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc2c(N[C@H]3CCCNC3)ncnc12
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)14-5-3-12(4-6-14)13-8-16(19(25)30)18-17(9-13)20(28-11-27-18)29-15-2-1-7-26-10-15/h3-6,8-9,11,15,26H,1-2,7,10H2,(H2,25,30)(H,27,28,29)/t15-/m0/s1
InChIKeyCXLNZTRSMVEOOL-HNNXBMFYSA-N
MW415.42 g/mol
LogP3.58
Rot. Bonds4

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

4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide (PubChem CID 66764088) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide
PubChem CID66764088
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide
SMILESNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc2c(N[C@H]3CCCNC3)ncnc12
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)14-5-3-12(4-6-14)13-8-16(19(25)30)18-17(9-13)20(28-11-27-18)29-15-2-1-7-26-10-15/h3-6,8-9,11,15,26H,1-2,7,10H2,(H2,25,30)(H,27,28,29)/t15-/m0/s1
InChIKeyCXLNZTRSMVEOOL-HNNXBMFYSA-N
XLogP3.58
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide (CID 66764088) is 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide is NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc2c(N[C@H]3CCCNC3)ncnc12.
What is the InChIKey of 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide?
The InChIKey is CXLNZTRSMVEOOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)14-5-3-12(4-6-14)13-8-16(19(25)30)18-17(9-13)20(28-11-27-18)29-15-2-1-7-26-10-15/h3-6,8-9,11,15,26H,1-2,7,10H2,(H2,25,30)(H,27,28,29)/t15-/m0/s1.
What are the key properties of 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide?
4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-piperidin-3-yl]amino]-6-[4-(trifluoromethyl)phenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 66764088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).