[4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone

C25H30F2N4O6 — CID 118935007

IUPAC[4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone
SMILESC[C@H](N)c1oc(-c2ccc(OC(F)F)c(OC3CCOC3)c2)nc1C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C25H30F2N4O6/c1-14(28)21-20(24(33)31-9-7-30(8-10-31)23(32)15-2-3-15)29-22(37-21)16-4-5-18(36-25(26)27)19(12-16)35-17-6-11-34-13-17/h4-5,12,14-15,17,25H,2-3,6-11,13,28H2,1H3/t14-,17?/m0/s1
InChIKeyUKCHKZVNKGBMIP-MBIQTGHCSA-N
MW520.53 g/mol
LogP2.82
Rot. Bonds8

About [4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone

[4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 118935007) has the molecular formula C25H30F2N4O6 and a molecular weight of 520.53 g/mol. Its IUPAC name is [4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID118935007
Molecular FormulaC25H30F2N4O6
Molecular Weight520.53 g/mol
Exact Mass520.21
IUPAC Name[4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone
SMILESC[C@H](N)c1oc(-c2ccc(OC(F)F)c(OC3CCOC3)c2)nc1C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C25H30F2N4O6/c1-14(28)21-20(24(33)31-9-7-30(8-10-31)23(32)15-2-3-15)29-22(37-21)16-4-5-18(36-25(26)27)19(12-16)35-17-6-11-34-13-17/h4-5,12,14-15,17,25H,2-3,6-11,13,28H2,1H3/t14-,17?/m0/s1
InChIKeyUKCHKZVNKGBMIP-MBIQTGHCSA-N
XLogP2.82
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone (CID 118935007) is [4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OC3CCOC3)c2)nc1C(=O)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of [4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is UKCHKZVNKGBMIP-MBIQTGHCSA-N. The full InChI is InChI=1S/C25H30F2N4O6/c1-14(28)21-20(24(33)31-9-7-30(8-10-31)23(32)15-2-3-15)29-22(37-21)16-4-5-18(36-25(26)27)19(12-16)35-17-6-11-34-13-17/h4-5,12,14-15,17,25H,2-3,6-11,13,28H2,1H3/t14-,17?/m0/s1.
What are the key properties of [4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 520.53 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(1S)-1-aminoethyl]-2-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 118935007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).