N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine

C26H29F6N5O — CID 142229775

IUPACN-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(N)nc2ccccc12.O=C(NCC1CCCCC1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C16H17F6NO.C10H12N4/c17-15(18,19)11-6-7-13(16(20,21)22)12(8-11)14(24)23-9-10-4-2-1-3-5-10;1-14(2)9-7-5-3-4-6-8(7)12-10(11)13-9/h6-8,10H,1-5,9H2,(H,23,24);3-6H,1-2H3,(H2,11,12,13)
InChIKeyDKFUNIAZOVKDCT-UHFFFAOYSA-N
MW541.54 g/mol
LogP6.31
Rot. Bonds4

About N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine

N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine (PubChem CID 142229775) has the molecular formula C26H29F6N5O and a molecular weight of 541.54 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine
PubChem CID142229775
Molecular FormulaC26H29F6N5O
Molecular Weight541.54 g/mol
Exact Mass541.23
IUPAC NameN-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(N)nc2ccccc12.O=C(NCC1CCCCC1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C16H17F6NO.C10H12N4/c17-15(18,19)11-6-7-13(16(20,21)22)12(8-11)14(24)23-9-10-4-2-1-3-5-10;1-14(2)9-7-5-3-4-6-8(7)12-10(11)13-9/h6-8,10H,1-5,9H2,(H,23,24);3-6H,1-2H3,(H2,11,12,13)
InChIKeyDKFUNIAZOVKDCT-UHFFFAOYSA-N
XLogP6.31
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine?
The IUPAC name of N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine (CID 142229775) is N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine.
What is the SMILES notation for N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine?
The canonical SMILES for N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine is CN(C)c1nc(N)nc2ccccc12.O=C(NCC1CCCCC1)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine?
The InChIKey is DKFUNIAZOVKDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO.C10H12N4/c17-15(18,19)11-6-7-13(16(20,21)22)12(8-11)14(24)23-9-10-4-2-1-3-5-10;1-14(2)9-7-5-3-4-6-8(7)12-10(11)13-9/h6-8,10H,1-5,9H2,(H,23,24);3-6H,1-2H3,(H2,11,12,13).
What are the key properties of N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine?
N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine has a molecular weight of 541.54 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine is sourced from PubChem (CID 142229775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).