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

C26H29ClF3N5O4S — CID 67141744

IUPAC(4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one
SMILESO=C([C@@H]1CN(S(=O)(=O)c2ccccc2)C(=O)N1C1CCCCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C26H29ClF3N5O4S/c27-21-15-18(26(28,29)30)16-31-23(21)32-11-13-33(14-12-32)24(36)22-17-34(40(38,39)20-9-5-2-6-10-20)25(37)35(22)19-7-3-1-4-8-19/h2,5-6,9-10,15-16,19,22H,1,3-4,7-8,11-14,17H2/t22-/m0/s1
InChIKeyMDUBYZKATHICME-QFIPXVFZSA-N
MW600.06 g/mol
LogP4.23
Rot. Bonds5

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

(4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one (PubChem CID 67141744) has the molecular formula C26H29ClF3N5O4S and a molecular weight of 600.06 g/mol. Its IUPAC name is (4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one
PubChem CID67141744
Molecular FormulaC26H29ClF3N5O4S
Molecular Weight600.06 g/mol
Exact Mass599.16
IUPAC Name(4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one
SMILESO=C([C@@H]1CN(S(=O)(=O)c2ccccc2)C(=O)N1C1CCCCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C26H29ClF3N5O4S/c27-21-15-18(26(28,29)30)16-31-23(21)32-11-13-33(14-12-32)24(36)22-17-34(40(38,39)20-9-5-2-6-10-20)25(37)35(22)19-7-3-1-4-8-19/h2,5-6,9-10,15-16,19,22H,1,3-4,7-8,11-14,17H2/t22-/m0/s1
InChIKeyMDUBYZKATHICME-QFIPXVFZSA-N
XLogP4.23
TPSA94.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.06
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one?
The IUPAC name of (4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one (CID 67141744) is (4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one.
What is the SMILES notation for (4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one?
The canonical SMILES for (4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one is O=C([C@@H]1CN(S(=O)(=O)c2ccccc2)C(=O)N1C1CCCCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one?
The InChIKey is MDUBYZKATHICME-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29ClF3N5O4S/c27-21-15-18(26(28,29)30)16-31-23(21)32-11-13-33(14-12-32)24(36)22-17-34(40(38,39)20-9-5-2-6-10-20)25(37)35(22)19-7-3-1-4-8-19/h2,5-6,9-10,15-16,19,22H,1,3-4,7-8,11-14,17H2/t22-/m0/s1.
What are the key properties of (4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one?
(4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one has a molecular weight of 600.06 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one is sourced from PubChem (CID 67141744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).