4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide

C30H36F3N5O2 — CID 155528296

IUPAC4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCC(C(=O)N(C)[C@H]4CCOC4)CC3)ccc2n1
InChIInChI=1S/C30H36F3N5O2/c1-17(22-12-23(30(31,32)33)15-24(34)13-22)35-28-26-14-21(8-9-27(26)36-18(2)37-28)19-4-6-20(7-5-19)29(39)38(3)25-10-11-40-16-25/h8-9,12-15,17,19-20,25H,4-7,10-11,16,34H2,1-3H3,(H,35,36,37)/t17-,19?,20?,25+/m1/s1
InChIKeySNVKHVKZGPBKQZ-KTAWACAYSA-N
MW555.65 g/mol
LogP6.23
Rot. Bonds6

About 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide (PubChem CID 155528296) has the molecular formula C30H36F3N5O2 and a molecular weight of 555.65 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide
PubChem CID155528296
Molecular FormulaC30H36F3N5O2
Molecular Weight555.65 g/mol
Exact Mass555.28
IUPAC Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCC(C(=O)N(C)[C@H]4CCOC4)CC3)ccc2n1
InChIInChI=1S/C30H36F3N5O2/c1-17(22-12-23(30(31,32)33)15-24(34)13-22)35-28-26-14-21(8-9-27(26)36-18(2)37-28)19-4-6-20(7-5-19)29(39)38(3)25-10-11-40-16-25/h8-9,12-15,17,19-20,25H,4-7,10-11,16,34H2,1-3H3,(H,35,36,37)/t17-,19?,20?,25+/m1/s1
InChIKeySNVKHVKZGPBKQZ-KTAWACAYSA-N
XLogP6.23
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide (CID 155528296) is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCC(C(=O)N(C)[C@H]4CCOC4)CC3)ccc2n1.
What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide?
The InChIKey is SNVKHVKZGPBKQZ-KTAWACAYSA-N. The full InChI is InChI=1S/C30H36F3N5O2/c1-17(22-12-23(30(31,32)33)15-24(34)13-22)35-28-26-14-21(8-9-27(26)36-18(2)37-28)19-4-6-20(7-5-19)29(39)38(3)25-10-11-40-16-25/h8-9,12-15,17,19-20,25H,4-7,10-11,16,34H2,1-3H3,(H,35,36,37)/t17-,19?,20?,25+/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide?
4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3S)-oxolan-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155528296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).