1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide

C33H34F3N5O3 — CID 152764256

IUPAC1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCN(CC)c1ccc(C2(C(N)=O)C=CC=C(C(=O)NC)C2)c(-c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C33H34F3N5O3/c1-4-41(5-2)25-12-13-27(32(31(37)44)15-7-9-22(18-32)29(42)38-3)26(17-25)28-14-11-23(20-39-28)30(43)40-19-21-8-6-10-24(16-21)33(34,35)36/h6-17,20H,4-5,18-19H2,1-3H3,(H2,37,44)(H,38,42)(H,40,43)
InChIKeyRFWSGPPLVHZMRL-UHFFFAOYSA-N
MW605.66 g/mol
LogP4.90
Rot. Bonds10

About 1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 152764256) has the molecular formula C33H34F3N5O3 and a molecular weight of 605.66 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID152764256
Molecular FormulaC33H34F3N5O3
Molecular Weight605.66 g/mol
Exact Mass605.26
IUPAC Name1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCN(CC)c1ccc(C2(C(N)=O)C=CC=C(C(=O)NC)C2)c(-c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C33H34F3N5O3/c1-4-41(5-2)25-12-13-27(32(31(37)44)15-7-9-22(18-32)29(42)38-3)26(17-25)28-14-11-23(20-39-28)30(43)40-19-21-8-6-10-24(16-21)33(34,35)36/h6-17,20H,4-5,18-19H2,1-3H3,(H2,37,44)(H,38,42)(H,40,43)
InChIKeyRFWSGPPLVHZMRL-UHFFFAOYSA-N
XLogP4.90
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.66
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 152764256) is 1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide is CCN(CC)c1ccc(C2(C(N)=O)C=CC=C(C(=O)NC)C2)c(-c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cn2)c1.
What is the InChIKey of 1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is RFWSGPPLVHZMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O3/c1-4-41(5-2)25-12-13-27(32(31(37)44)15-7-9-22(18-32)29(42)38-3)26(17-25)28-14-11-23(20-39-28)30(43)40-19-21-8-6-10-24(16-21)33(34,35)36/h6-17,20H,4-5,18-19H2,1-3H3,(H2,37,44)(H,38,42)(H,40,43).
What are the key properties of 1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide?
1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 605.66 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-2-[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 152764256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).