5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C29H32ClF4N3O4 — CID 122700623

IUPAC5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N(C)c3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C29H32ClF4N3O4/c1-17-15-36(9-10-37(17)21-5-6-25(31)24(14-21)26(38)39)22-7-8-28(41-16-22,18-3-4-18)27(40)35(2)23-12-19(29(32,33)34)11-20(30)13-23/h5-6,11-14,17-18,22H,3-4,7-10,15-16H2,1-2H3,(H,38,39)/t17-,22+,28-/m0/s1
InChIKeyPPKFIBBFCOSQOH-SROSBETESA-N
MW598.04 g/mol
LogP5.70
Rot. Bonds6

About 5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 122700623) has the molecular formula C29H32ClF4N3O4 and a molecular weight of 598.04 g/mol. Its IUPAC name is 5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
PubChem CID122700623
Molecular FormulaC29H32ClF4N3O4
Molecular Weight598.04 g/mol
Exact Mass597.20
IUPAC Name5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N(C)c3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C29H32ClF4N3O4/c1-17-15-36(9-10-37(17)21-5-6-25(31)24(14-21)26(38)39)22-7-8-28(41-16-22,18-3-4-18)27(40)35(2)23-12-19(29(32,33)34)11-20(30)13-23/h5-6,11-14,17-18,22H,3-4,7-10,15-16H2,1-2H3,(H,38,39)/t17-,22+,28-/m0/s1
InChIKeyPPKFIBBFCOSQOH-SROSBETESA-N
XLogP5.70
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.04
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 122700623) is 5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is C[C@H]1CN([C@@H]2CC[C@@](C(=O)N(C)c3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is PPKFIBBFCOSQOH-SROSBETESA-N. The full InChI is InChI=1S/C29H32ClF4N3O4/c1-17-15-36(9-10-37(17)21-5-6-25(31)24(14-21)26(38)39)22-7-8-28(41-16-22,18-3-4-18)27(40)35(2)23-12-19(29(32,33)34)11-20(30)13-23/h5-6,11-14,17-18,22H,3-4,7-10,15-16H2,1-2H3,(H,38,39)/t17-,22+,28-/m0/s1.
What are the key properties of 5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 598.04 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 122700623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).