3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid

C51H59F4N7O8 — CID 174206897

IUPAC3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(C(=O)O)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCC(CCOCC3CCN(C(=O)c4ccc(F)c(N5CCC(=O)NC5=O)c4)CC3)CC2)CC1
InChIInChI=1S/C51H59F4N7O8/c1-29(36-22-37(49(66)67)24-38(23-36)51(53,54)55)56-46-40-26-39(44(69-3)27-42(40)57-30(2)58-46)33-4-6-34(7-5-33)47(64)60-16-10-31(11-17-60)15-21-70-28-32-12-18-61(19-13-32)48(65)35-8-9-41(52)43(25-35)62-20-14-45(63)59-50(62)68/h8-9,22-27,29,31-34H,4-7,10-21,28H2,1-3H3,(H,66,67)(H,56,57,58)(H,59,63,68)/t29-,33?,34?/m1/s1
InChIKeyBFVYABPMPJJVIF-KZZSTRQFSA-N
MW974.07 g/mol
LogP8.89
Rot. Bonds14

About 3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid

3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 174206897) has the molecular formula C51H59F4N7O8 and a molecular weight of 974.07 g/mol. Its IUPAC name is 3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid
PubChem CID174206897
Molecular FormulaC51H59F4N7O8
Molecular Weight974.07 g/mol
Exact Mass973.44
IUPAC Name3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(C(=O)O)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCC(CCOCC3CCN(C(=O)c4ccc(F)c(N5CCC(=O)NC5=O)c4)CC3)CC2)CC1
InChIInChI=1S/C51H59F4N7O8/c1-29(36-22-37(49(66)67)24-38(23-36)51(53,54)55)56-46-40-26-39(44(69-3)27-42(40)57-30(2)58-46)33-4-6-34(7-5-33)47(64)60-16-10-31(11-17-60)15-21-70-28-32-12-18-61(19-13-32)48(65)35-8-9-41(52)43(25-35)62-20-14-45(63)59-50(62)68/h8-9,22-27,29,31-34H,4-7,10-21,28H2,1-3H3,(H,66,67)(H,56,57,58)(H,59,63,68)/t29-,33?,34?/m1/s1
InChIKeyBFVYABPMPJJVIF-KZZSTRQFSA-N
XLogP8.89
TPSA183.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.07
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid (CID 174206897) is 3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid is COc1cc2nc(C)nc(N[C@H](C)c3cc(C(=O)O)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCC(CCOCC3CCN(C(=O)c4ccc(F)c(N5CCC(=O)NC5=O)c4)CC3)CC2)CC1.
What is the InChIKey of 3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is BFVYABPMPJJVIF-KZZSTRQFSA-N. The full InChI is InChI=1S/C51H59F4N7O8/c1-29(36-22-37(49(66)67)24-38(23-36)51(53,54)55)56-46-40-26-39(44(69-3)27-42(40)57-30(2)58-46)33-4-6-34(7-5-33)47(64)60-16-10-31(11-17-60)15-21-70-28-32-12-18-61(19-13-32)48(65)35-8-9-41(52)43(25-35)62-20-14-45(63)59-50(62)68/h8-9,22-27,29,31-34H,4-7,10-21,28H2,1-3H3,(H,66,67)(H,56,57,58)(H,59,63,68)/t29-,33?,34?/m1/s1.
What are the key properties of 3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?
3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 974.07 g/mol, XLogP of 8.89, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[6-[4-[4-[2-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 174206897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).