1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea

C15H18F2N6O — CID 99828922

IUPAC1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea
SMILESC[C@@H](NC(=O)N[C@H](C)c1nnnn1C1CC1)c1cccc(F)c1F
InChIInChI=1S/C15H18F2N6O/c1-8(11-4-3-5-12(16)13(11)17)18-15(24)19-9(2)14-20-21-22-23(14)10-6-7-10/h3-5,8-10H,6-7H2,1-2H3,(H2,18,19,24)/t8-,9-/m1/s1
InChIKeyVKTQYPQXMFOGPO-RKDXNWHRSA-N
MW336.35 g/mol
LogP2.41
Rot. Bonds5

About 1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea

1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea (PubChem CID 99828922) has the molecular formula C15H18F2N6O and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea
PubChem CID99828922
Molecular FormulaC15H18F2N6O
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea
SMILESC[C@@H](NC(=O)N[C@H](C)c1nnnn1C1CC1)c1cccc(F)c1F
InChIInChI=1S/C15H18F2N6O/c1-8(11-4-3-5-12(16)13(11)17)18-15(24)19-9(2)14-20-21-22-23(14)10-6-7-10/h3-5,8-10H,6-7H2,1-2H3,(H2,18,19,24)/t8-,9-/m1/s1
InChIKeyVKTQYPQXMFOGPO-RKDXNWHRSA-N
XLogP2.41
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea?
The IUPAC name of 1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea (CID 99828922) is 1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea?
The canonical SMILES for 1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea is C[C@@H](NC(=O)N[C@H](C)c1nnnn1C1CC1)c1cccc(F)c1F.
What is the InChIKey of 1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea?
The InChIKey is VKTQYPQXMFOGPO-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H18F2N6O/c1-8(11-4-3-5-12(16)13(11)17)18-15(24)19-9(2)14-20-21-22-23(14)10-6-7-10/h3-5,8-10H,6-7H2,1-2H3,(H2,18,19,24)/t8-,9-/m1/s1.
What are the key properties of 1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea?
1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea has a molecular weight of 336.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-[(1R)-1-(2,3-difluorophenyl)ethyl]urea is sourced from PubChem (CID 99828922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).