(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

C22H20F7N3O3 — CID 20599031

IUPAC(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)O)CCN1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F7N3O3/c1-12-6-16(23)2-3-17(12)18-11-31(20(34)35)4-5-32(18)19(33)30-10-13-7-14(21(24,25)26)9-15(8-13)22(27,28)29/h2-3,6-9,18H,4-5,10-11H2,1H3,(H,30,33)(H,34,35)/t18-/m1/s1
InChIKeyRUGHPERDGGUQMF-GOSISDBHSA-N
MW507.41 g/mol
LogP5.42
Rot. Bonds3

About (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (PubChem CID 20599031) has the molecular formula C22H20F7N3O3 and a molecular weight of 507.41 g/mol. Its IUPAC name is (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
PubChem CID20599031
Molecular FormulaC22H20F7N3O3
Molecular Weight507.41 g/mol
Exact Mass507.14
IUPAC Name(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)O)CCN1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F7N3O3/c1-12-6-16(23)2-3-17(12)18-11-31(20(34)35)4-5-32(18)19(33)30-10-13-7-14(21(24,25)26)9-15(8-13)22(27,28)29/h2-3,6-9,18H,4-5,10-11H2,1H3,(H,30,33)(H,34,35)/t18-/m1/s1
InChIKeyRUGHPERDGGUQMF-GOSISDBHSA-N
XLogP5.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (CID 20599031) is (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1CN(C(=O)O)CCN1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The InChIKey is RUGHPERDGGUQMF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20F7N3O3/c1-12-6-16(23)2-3-17(12)18-11-31(20(34)35)4-5-32(18)19(33)30-10-13-7-14(21(24,25)26)9-15(8-13)22(27,28)29/h2-3,6-9,18H,4-5,10-11H2,1H3,(H,30,33)(H,34,35)/t18-/m1/s1.
What are the key properties of (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid has a molecular weight of 507.41 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 20599031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).