(4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one

C27H22ClF6N5O4S — CID 87285095

IUPAC(4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one
SMILESO=C([C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(=O)N1c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C27H22ClF6N5O4S/c28-20-14-17(26(29,30)31)15-35-23(20)36-10-12-37(13-11-36)24(40)21-16-38(25(41)39(21)18-6-2-1-3-7-18)44(42,43)22-9-5-4-8-19(22)27(32,33)34/h1-9,14-15,21H,10-13,16H2/t21-/m0/s1
InChIKeyAAPJKWIOBBROKU-NRFANRHFSA-N
MW662.01 g/mol
LogP5.12
Rot. Bonds5

About (4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one

(4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one (PubChem CID 87285095) has the molecular formula C27H22ClF6N5O4S and a molecular weight of 662.01 g/mol. Its IUPAC name is (4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one
PubChem CID87285095
Molecular FormulaC27H22ClF6N5O4S
Molecular Weight662.01 g/mol
Exact Mass661.10
IUPAC Name(4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one
SMILESO=C([C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(=O)N1c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C27H22ClF6N5O4S/c28-20-14-17(26(29,30)31)15-35-23(20)36-10-12-37(13-11-36)24(40)21-16-38(25(41)39(21)18-6-2-1-3-7-18)44(42,43)22-9-5-4-8-19(22)27(32,33)34/h1-9,14-15,21H,10-13,16H2/t21-/m0/s1
InChIKeyAAPJKWIOBBROKU-NRFANRHFSA-N
XLogP5.12
TPSA94.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.01
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one?
The IUPAC name of (4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one (CID 87285095) is (4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one.
What is the SMILES notation for (4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one?
The canonical SMILES for (4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one is O=C([C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(=O)N1c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one?
The InChIKey is AAPJKWIOBBROKU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22ClF6N5O4S/c28-20-14-17(26(29,30)31)15-35-23(20)36-10-12-37(13-11-36)24(40)21-16-38(25(41)39(21)18-6-2-1-3-7-18)44(42,43)22-9-5-4-8-19(22)27(32,33)34/h1-9,14-15,21H,10-13,16H2/t21-/m0/s1.
What are the key properties of (4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one?
(4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one has a molecular weight of 662.01 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one is sourced from PubChem (CID 87285095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).