4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide

C30H37F3N4O4 — CID 142383059

IUPAC4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1C1(O)CCC(C(=O)N(C)C[C@H](C)O)CC1
InChIInChI=1S/C30H37F3N4O4/c1-17(38)16-37(4)28(39)20-9-11-29(40,12-10-20)24-14-23-25(15-26(24)41-5)35-19(3)36-27(23)34-18(2)21-7-6-8-22(13-21)30(31,32)33/h6-8,13-15,17-18,20,38,40H,9-12,16H2,1-5H3,(H,34,35,36)/t17-,18+,20?,29?/m0/s1
InChIKeyQTXKYEVXRPIQGC-VQDLYBFNSA-N
MW574.64 g/mol
LogP5.36
Rot. Bonds8

About 4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide

4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 142383059) has the molecular formula C30H37F3N4O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is 4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
PubChem CID142383059
Molecular FormulaC30H37F3N4O4
Molecular Weight574.64 g/mol
Exact Mass574.28
IUPAC Name4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1C1(O)CCC(C(=O)N(C)C[C@H](C)O)CC1
InChIInChI=1S/C30H37F3N4O4/c1-17(38)16-37(4)28(39)20-9-11-29(40,12-10-20)24-14-23-25(15-26(24)41-5)35-19(3)36-27(23)34-18(2)21-7-6-8-22(13-21)30(31,32)33/h6-8,13-15,17-18,20,38,40H,9-12,16H2,1-5H3,(H,34,35,36)/t17-,18+,20?,29?/m0/s1
InChIKeyQTXKYEVXRPIQGC-VQDLYBFNSA-N
XLogP5.36
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide (CID 142383059) is 4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1C1(O)CCC(C(=O)N(C)C[C@H](C)O)CC1.
What is the InChIKey of 4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is QTXKYEVXRPIQGC-VQDLYBFNSA-N. The full InChI is InChI=1S/C30H37F3N4O4/c1-17(38)16-37(4)28(39)20-9-11-29(40,12-10-20)24-14-23-25(15-26(24)41-5)35-19(3)36-27(23)34-18(2)21-7-6-8-22(13-21)30(31,32)33/h6-8,13-15,17-18,20,38,40H,9-12,16H2,1-5H3,(H,34,35,36)/t17-,18+,20?,29?/m0/s1.
What are the key properties of 4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 574.64 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(2S)-2-hydroxypropyl]-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 142383059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).