[1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate

C27H31Cl2FN4O4 — CID 134307789

IUPAC[1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(CC[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1
InChIInChI=1S/C27H31Cl2FN4O4/c1-16(35)38-19-8-11-34(12-9-19)13-10-22(26(36)32-21-7-6-20(28)24(29)25(21)30)33-27(37)23-14-17-4-2-3-5-18(17)15-31-23/h2-7,19,22-23,31H,8-15H2,1H3,(H,32,36)(H,33,37)/t22-,23-/m0/s1
InChIKeyMVOUGEVIWCGQAY-GOTSBHOMSA-N
MW565.47 g/mol
LogP3.69
Rot. Bonds8

About [1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate

[1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate (PubChem CID 134307789) has the molecular formula C27H31Cl2FN4O4 and a molecular weight of 565.47 g/mol. Its IUPAC name is [1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate
PubChem CID134307789
Molecular FormulaC27H31Cl2FN4O4
Molecular Weight565.47 g/mol
Exact Mass564.17
IUPAC Name[1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(CC[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1
InChIInChI=1S/C27H31Cl2FN4O4/c1-16(35)38-19-8-11-34(12-9-19)13-10-22(26(36)32-21-7-6-20(28)24(29)25(21)30)33-27(37)23-14-17-4-2-3-5-18(17)15-31-23/h2-7,19,22-23,31H,8-15H2,1H3,(H,32,36)(H,33,37)/t22-,23-/m0/s1
InChIKeyMVOUGEVIWCGQAY-GOTSBHOMSA-N
XLogP3.69
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate (CID 134307789) is [1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate is CC(=O)OC1CCN(CC[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1.
What is the InChIKey of [1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate?
The InChIKey is MVOUGEVIWCGQAY-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H31Cl2FN4O4/c1-16(35)38-19-8-11-34(12-9-19)13-10-22(26(36)32-21-7-6-20(28)24(29)25(21)30)33-27(37)23-14-17-4-2-3-5-18(17)15-31-23/h2-7,19,22-23,31H,8-15H2,1H3,(H,32,36)(H,33,37)/t22-,23-/m0/s1.
What are the key properties of [1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate?
[1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate has a molecular weight of 565.47 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-4-(3,4-dichloro-2-fluoroanilino)-4-oxo-3-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butyl]piperidin-4-yl] acetate is sourced from PubChem (CID 134307789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).