[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

C29H31Cl2F2N3O6 — CID 174983123

About [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (PubChem CID 174983123) has the molecular formula C29H31Cl2F2N3O6 and a molecular weight of 626.48 g/mol. Its IUPAC name is [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• PubChem CID: 174983123
• Molecular Formula: C29H31Cl2F2N3O6
• Molecular Weight: 626.48 g/mol
• Exact Mass: 625.16
• IUPAC Name: [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• SMILES: CC(C)(C)C[C@H](OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H31Cl2F2N3O6/c1-29(2,3)12-22(41-28(34)38)24-23(25(37)35-13-17-6-8-18(30)11-19(17)31)36-26(42-24)16-7-9-20(40-27(32)33)21(10-16)39-14-15-4-5-15/h6-11,15,22,27H,4-5,12-14H2,1-3H3,(H2,34,38)(H,35,37)/t22-/m0/s1
• InChIKey: SURFERNZIVHHDP-QFIPXVFZSA-N
• XLogP: 7.54
• TPSA: 125.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.48
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The IUPAC name of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (CID 174983123) is [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

What is the SMILES notation for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The canonical SMILES for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is CC(C)(C)C[C@H](OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1ccc(Cl)cc1Cl.

What is the InChIKey of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The InChIKey is SURFERNZIVHHDP-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31Cl2F2N3O6/c1-29(2,3)12-22(41-28(34)38)24-23(25(37)35-13-17-6-8-18(30)11-19(17)31)36-26(42-24)16-7-9-20(40-27(32)33)21(10-16)39-14-15-4-5-15/h6-11,15,22,27H,4-5,12-14H2,1-3H3,(H2,34,38)(H,35,37)/t22-/m0/s1.

What are the key properties of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate has a molecular weight of 626.48 g/mol, XLogP of 7.54, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 174983123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).