4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide

C26H30F3N5O2 — CID 155545044

IUPAC4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3(O)CCN(C(=O)N(C)C)CC3)ccc2n1
InChIInChI=1S/C26H30F3N5O2/c1-16(18-6-5-7-20(14-18)26(27,28)29)30-23-21-15-19(8-9-22(21)31-17(2)32-23)25(36)10-12-34(13-11-25)24(35)33(3)4/h5-9,14-16,36H,10-13H2,1-4H3,(H,30,31,32)/t16-/m1/s1
InChIKeyLFVDXGNIDWPRHJ-MRXNPFEDSA-N
MW501.55 g/mol
LogP5.10
Rot. Bonds4

About 4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide

4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide (PubChem CID 155545044) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide
PubChem CID155545044
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC Name4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3(O)CCN(C(=O)N(C)C)CC3)ccc2n1
InChIInChI=1S/C26H30F3N5O2/c1-16(18-6-5-7-20(14-18)26(27,28)29)30-23-21-15-19(8-9-22(21)31-17(2)32-23)25(36)10-12-34(13-11-25)24(35)33(3)4/h5-9,14-16,36H,10-13H2,1-4H3,(H,30,31,32)/t16-/m1/s1
InChIKeyLFVDXGNIDWPRHJ-MRXNPFEDSA-N
XLogP5.10
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide?
The IUPAC name of 4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide (CID 155545044) is 4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3(O)CCN(C(=O)N(C)C)CC3)ccc2n1.
What is the InChIKey of 4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide?
The InChIKey is LFVDXGNIDWPRHJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-16(18-6-5-7-20(14-18)26(27,28)29)30-23-21-15-19(8-9-22(21)31-17(2)32-23)25(36)10-12-34(13-11-25)24(35)33(3)4/h5-9,14-16,36H,10-13H2,1-4H3,(H,30,31,32)/t16-/m1/s1.
What are the key properties of 4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide?
4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 155545044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).