[3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

C30H26F3N5O4 — CID 175104148

About [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

[3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (PubChem CID 175104148) has the molecular formula C30H26F3N5O4 and a molecular weight of 577.56 g/mol. Its IUPAC name is [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• PubChem CID: 175104148
• Molecular Formula: C30H26F3N5O4
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.19
• IUPAC Name: [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• SMILES: O=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NC(=O)C3CC3)c3ccccc3)c2)c1
• InChI: InChI=1S/C30H26F3N5O4/c31-30(32,33)25-16-24(38(37-25)23-11-4-6-18(14-23)17-34-29(41)42)28(40)35-22-10-5-9-21(15-22)26(19-7-2-1-3-8-19)36-27(39)20-12-13-20/h1-11,14-16,20,26,34H,12-13,17H2,(H,35,40)(H,36,39)(H,41,42)
• InChIKey: LXMAUXVRLKHWJJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 125.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The IUPAC name of [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (CID 175104148) is [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

What is the SMILES notation for [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The canonical SMILES for [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NC(=O)C3CC3)c3ccccc3)c2)c1.

What is the InChIKey of [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The InChIKey is LXMAUXVRLKHWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O4/c31-30(32,33)25-16-24(38(37-25)23-11-4-6-18(14-23)17-34-29(41)42)28(40)35-22-10-5-9-21(15-22)26(19-7-2-1-3-8-19)36-27(39)20-12-13-20/h1-11,14-16,20,26,34H,12-13,17H2,(H,35,40)(H,36,39)(H,41,42).

What are the key properties of [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

[3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid has a molecular weight of 577.56 g/mol, XLogP of 5.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[3-[(cyclopropanecarbonylamino)-phenylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 175104148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).