1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea

C21H19F5N4O3 — CID 142493861

IUPAC1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1
InChIInChI=1S/C21H19F5N4O3/c1-33-11-6-13(22)16(14(23)7-11)12-9-28-18(31)17(12)29-19(32)30-20(4-5-20)15-3-2-10(8-27-15)21(24,25)26/h2-3,6-8,12,17H,4-5,9H2,1H3,(H,28,31)(H2,29,30,32)/t12-,17-/m0/s1
InChIKeyTXSFNUIRRJBASA-SJCJKPOMSA-N
MW470.40 g/mol
LogP2.96
Rot. Bonds5

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea (PubChem CID 142493861) has the molecular formula C21H19F5N4O3 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea
PubChem CID142493861
Molecular FormulaC21H19F5N4O3
Molecular Weight470.40 g/mol
Exact Mass470.14
IUPAC Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1
InChIInChI=1S/C21H19F5N4O3/c1-33-11-6-13(22)16(14(23)7-11)12-9-28-18(31)17(12)29-19(32)30-20(4-5-20)15-3-2-10(8-27-15)21(24,25)26/h2-3,6-8,12,17H,4-5,9H2,1H3,(H,28,31)(H2,29,30,32)/t12-,17-/m0/s1
InChIKeyTXSFNUIRRJBASA-SJCJKPOMSA-N
XLogP2.96
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea?
The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea (CID 142493861) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea?
The InChIKey is TXSFNUIRRJBASA-SJCJKPOMSA-N. The full InChI is InChI=1S/C21H19F5N4O3/c1-33-11-6-13(22)16(14(23)7-11)12-9-28-18(31)17(12)29-19(32)30-20(4-5-20)15-3-2-10(8-27-15)21(24,25)26/h2-3,6-8,12,17H,4-5,9H2,1H3,(H,28,31)(H2,29,30,32)/t12-,17-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea?
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea has a molecular weight of 470.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea is sourced from PubChem (CID 142493861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).