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

C29H28ClF6N5O4 — CID 87722643

IUPACmethyl 4-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]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(Cc5ccc(Cl)cc5)CC4)[C@@H](OC(=O)C(F)(F)F)C3)c2c1
InChIInChI=1S/C29H28ClF6N5O4/c1-44-25(42)17-4-7-21-20(12-17)24(39-26(38-21)28(31,32)33)41-14-22(23(15-41)45-27(43)29(34,35)36)37-19-8-10-40(11-9-19)13-16-2-5-18(30)6-3-16/h2-7,12,19,22-23,37H,8-11,13-15H2,1H3/t22-,23-/m0/s1
InChIKeyKAMIHDQVOKVVID-GOTSBHOMSA-N
MW660.02 g/mol
LogP5.01
Rot. Bonds7

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

methyl 4-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate (PubChem CID 87722643) has the molecular formula C29H28ClF6N5O4 and a molecular weight of 660.02 g/mol. Its IUPAC name is methyl 4-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]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-chlorophenyl)methyl]piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
PubChem CID87722643
Molecular FormulaC29H28ClF6N5O4
Molecular Weight660.02 g/mol
Exact Mass659.17
IUPAC Namemethyl 4-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]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(Cc5ccc(Cl)cc5)CC4)[C@@H](OC(=O)C(F)(F)F)C3)c2c1
InChIInChI=1S/C29H28ClF6N5O4/c1-44-25(42)17-4-7-21-20(12-17)24(39-26(38-21)28(31,32)33)41-14-22(23(15-41)45-27(43)29(34,35)36)37-19-8-10-40(11-9-19)13-16-2-5-18(30)6-3-16/h2-7,12,19,22-23,37H,8-11,13-15H2,1H3/t22-,23-/m0/s1
InChIKeyKAMIHDQVOKVVID-GOTSBHOMSA-N
XLogP5.01
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.02
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]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-chlorophenyl)methyl]piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate (CID 87722643) is methyl 4-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]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-chlorophenyl)methyl]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-chlorophenyl)methyl]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(Cc5ccc(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-chlorophenyl)methyl]piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The InChIKey is KAMIHDQVOKVVID-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H28ClF6N5O4/c1-44-25(42)17-4-7-21-20(12-17)24(39-26(38-21)28(31,32)33)41-14-22(23(15-41)45-27(43)29(34,35)36)37-19-8-10-40(11-9-19)13-16-2-5-18(30)6-3-16/h2-7,12,19,22-23,37H,8-11,13-15H2,1H3/t22-,23-/m0/s1.
What are the key properties of methyl 4-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
methyl 4-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate has a molecular weight of 660.02 g/mol, XLogP of 5.01, 7 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-chlorophenyl)methyl]piperidin-4-yl]amino]-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate is sourced from PubChem (CID 87722643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).