methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate

C29H26ClF6N5O5 — CID 87722679

IUPACmethyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3C[C@H](NC4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](OC(=O)C(F)(F)F)C3)c2c1
InChIInChI=1S/C29H26ClF6N5O5/c1-45-25(43)16-4-7-20-19(12-16)23(39-26(38-20)28(31,32)33)41-13-21(22(14-41)46-27(44)29(34,35)36)37-18-8-10-40(11-9-18)24(42)15-2-5-17(30)6-3-15/h2-7,12,18,21-22,37H,8-11,13-14H2,1H3/t21-,22-/m0/s1
InChIKeyNHZUQPJTAYMAGA-VXKWHMMOSA-N
MW674.00 g/mol
LogP4.65
Rot. Bonds6

About methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate

methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate (PubChem CID 87722679) has the molecular formula C29H26ClF6N5O5 and a molecular weight of 674.00 g/mol. Its IUPAC name is methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
PubChem CID87722679
Molecular FormulaC29H26ClF6N5O5
Molecular Weight674.00 g/mol
Exact Mass673.15
IUPAC Namemethyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3C[C@H](NC4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](OC(=O)C(F)(F)F)C3)c2c1
InChIInChI=1S/C29H26ClF6N5O5/c1-45-25(43)16-4-7-20-19(12-16)23(39-26(38-20)28(31,32)33)41-13-21(22(14-41)46-27(44)29(34,35)36)37-18-8-10-40(11-9-18)24(42)15-2-5-17(30)6-3-15/h2-7,12,18,21-22,37H,8-11,13-14H2,1H3/t21-,22-/m0/s1
InChIKeyNHZUQPJTAYMAGA-VXKWHMMOSA-N
XLogP4.65
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.00
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate with MolForge

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Related Compounds

7-chloro-3-(3,5-dimethylphenyl)-N-(2,6-dimethylpyrimidin-4-yl)-2-oxo-4-(2-piperidin-2-ylethoxy)-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
CID 49796663
Ethyl 4-(2,6-dimethylmorpholin-4-yl)-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 4684117
Ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate
CID 162658292
Methyl 4-[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoate
CID 118916025
Ethyl 4-{[3-(4-morpholinyl)propyl]amino}-2-(trifluoromethyl)-6-quinazolinecarboxylate
CID 1631770
Ethyl 4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}-2-(trifluoromethyl)-6-quinazolinecarboxylate
CID 1631774
Ethyl 4-{[(4-chlorophenyl)methyl]amino}-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 6621023
Ethyl 4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoate
CID 44370581
Butyl 4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoate
CID 44370605
Ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 1180377
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid
CID 56972134
methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 58450958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The IUPAC name of methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate (CID 87722679) is methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate.
What is the SMILES notation for methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The canonical SMILES for methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate is COC(=O)c1ccc2nc(C(F)(F)F)nc(N3C[C@H](NC4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](OC(=O)C(F)(F)F)C3)c2c1.
What is the InChIKey of methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The InChIKey is NHZUQPJTAYMAGA-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H26ClF6N5O5/c1-45-25(43)16-4-7-20-19(12-16)23(39-26(38-20)28(31,32)33)41-13-21(22(14-41)46-27(44)29(34,35)36)37-18-8-10-40(11-9-18)24(42)15-2-5-17(30)6-3-15/h2-7,12,18,21-22,37H,8-11,13-14H2,1H3/t21-,22-/m0/s1.
What are the key properties of methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate has a molecular weight of 674.00 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4S)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate is sourced from PubChem (CID 87722679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).