1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea

C17H15F3N4O3 — CID 99824651

IUPAC1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
SMILESCOc1cnccc1[C@H](C)NC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1
InChIInChI=1S/C17H15F3N4O3/c1-9(11-5-6-21-8-14(11)26-2)22-16(25)23-10-3-4-13-12(7-10)24-15(27-13)17(18,19)20/h3-9H,1-2H3,(H2,22,23,25)/t9-/m0/s1
InChIKeySBJCQHWGGYITQZ-VIFPVBQESA-N
MW380.33 g/mol
LogP4.13
Rot. Bonds4

About 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea

1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea (PubChem CID 99824651) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
PubChem CID99824651
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
SMILESCOc1cnccc1[C@H](C)NC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1
InChIInChI=1S/C17H15F3N4O3/c1-9(11-5-6-21-8-14(11)26-2)22-16(25)23-10-3-4-13-12(7-10)24-15(27-13)17(18,19)20/h3-9H,1-2H3,(H2,22,23,25)/t9-/m0/s1
InChIKeySBJCQHWGGYITQZ-VIFPVBQESA-N
XLogP4.13
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
The IUPAC name of 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea (CID 99824651) is 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
The canonical SMILES for 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea is COc1cnccc1[C@H](C)NC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1.
What is the InChIKey of 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
The InChIKey is SBJCQHWGGYITQZ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-9(11-5-6-21-8-14(11)26-2)22-16(25)23-10-3-4-13-12(7-10)24-15(27-13)17(18,19)20/h3-9H,1-2H3,(H2,22,23,25)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea has a molecular weight of 380.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea is sourced from PubChem (CID 99824651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).