N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

C31H31F3N4O4S — CID 59663180

IUPACN-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H31F3N4O4S/c32-31(33,34)22-1-3-23(4-2-22)42-24-5-7-25(8-6-24)43(40,41)38-10-9-26-27(17-38)35-18-36-28(26)37-29(39)30-14-19-11-20(15-30)13-21(12-19)16-30/h1-8,18-21H,9-17H2,(H,35,36,37,39)
InChIKeyRUQFLEKMNCUYMR-UHFFFAOYSA-N
MW612.67 g/mol
LogP6.19
Rot. Bonds6

About N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663180) has the molecular formula C31H31F3N4O4S and a molecular weight of 612.67 g/mol. Its IUPAC name is N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663180
Molecular FormulaC31H31F3N4O4S
Molecular Weight612.67 g/mol
Exact Mass612.20
IUPAC NameN-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H31F3N4O4S/c32-31(33,34)22-1-3-23(4-2-22)42-24-5-7-25(8-6-24)43(40,41)38-10-9-26-27(17-38)35-18-36-28(26)37-29(39)30-14-19-11-20(15-30)13-21(12-19)16-30/h1-8,18-21H,9-17H2,(H,35,36,37,39)
InChIKeyRUQFLEKMNCUYMR-UHFFFAOYSA-N
XLogP6.19
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663180) is N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is O=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is RUQFLEKMNCUYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4S/c32-31(33,34)22-1-3-23(4-2-22)42-24-5-7-25(8-6-24)43(40,41)38-10-9-26-27(17-38)35-18-36-28(26)37-29(39)30-14-19-11-20(15-30)13-21(12-19)16-30/h1-8,18-21H,9-17H2,(H,35,36,37,39).
What are the key properties of N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 612.67 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).