1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea

C14H13F3N4O — CID 99604871

IUPAC1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESC[C@H](NC(=O)Nc1cccc(C(F)(F)F)n1)c1cccnc1
InChIInChI=1S/C14H13F3N4O/c1-9(10-4-3-7-18-8-10)19-13(22)21-12-6-2-5-11(20-12)14(15,16)17/h2-9H,1H3,(H2,19,20,21,22)/t9-/m0/s1
InChIKeyKESTZMIQNZKHGS-VIFPVBQESA-N
MW310.28 g/mol
LogP3.38
Rot. Bonds3

About 1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea

1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 99604871) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID99604871
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESC[C@H](NC(=O)Nc1cccc(C(F)(F)F)n1)c1cccnc1
InChIInChI=1S/C14H13F3N4O/c1-9(10-4-3-7-18-8-10)19-13(22)21-12-6-2-5-11(20-12)14(15,16)17/h2-9H,1H3,(H2,19,20,21,22)/t9-/m0/s1
InChIKeyKESTZMIQNZKHGS-VIFPVBQESA-N
XLogP3.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
1-(5-methyl-1,2-oxazol-3-yl)-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94017430
1-(4-methylphenyl)-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 41430623
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 75477403
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 97352904
2,2-dimethyl-N-(1-pyridin-3-ylethyl)propanamide
CID 60717480
N-(1-pyridin-3-ylethyl)-3-sulfanylpropanamide
CID 107022769
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
(2R)-2-methoxy-2-phenyl-N-[6-(trifluoromethyl)-2-pyridinyl]acetamide
CID 95597244
(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid
CID 61198650
2-chloro-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 81405185
3-(1-pyridin-3-ylethylcarbamoyl)benzoic acid
CID 43523910

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea (CID 99604871) is 1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea is C[C@H](NC(=O)Nc1cccc(C(F)(F)F)n1)c1cccnc1.
What is the InChIKey of 1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is KESTZMIQNZKHGS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13F3N4O/c1-9(10-4-3-7-18-8-10)19-13(22)21-12-6-2-5-11(20-12)14(15,16)17/h2-9H,1H3,(H2,19,20,21,22)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 310.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 99604871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).