N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C25H26F3N5O2 — CID 22018997

IUPACN-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCNC(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1
InChIInChI=1S/C25H26F3N5O2/c1-29-24(35)31-20-12-13-33(15-20)22-10-5-17-14-19(8-9-21(17)32-22)30-23(34)11-4-16-2-6-18(7-3-16)25(26,27)28/h2-3,5-10,14,20H,4,11-13,15H2,1H3,(H,30,34)(H2,29,31,35)
InChIKeyICPOECOBUQHLDO-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.33
Rot. Bonds6

About N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 22018997) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID22018997
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC NameN-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCNC(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1
InChIInChI=1S/C25H26F3N5O2/c1-29-24(35)31-20-12-13-33(15-20)22-10-5-17-14-19(8-9-21(17)32-22)30-23(34)11-4-16-2-6-18(7-3-16)25(26,27)28/h2-3,5-10,14,20H,4,11-13,15H2,1H3,(H,30,34)(H2,29,31,35)
InChIKeyICPOECOBUQHLDO-UHFFFAOYSA-N
XLogP4.33
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 22018997) is N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is CNC(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1.
What is the InChIKey of N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ICPOECOBUQHLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-29-24(35)31-20-12-13-33(15-20)22-10-5-17-14-19(8-9-21(17)32-22)30-23(34)11-4-16-2-6-18(7-3-16)25(26,27)28/h2-3,5-10,14,20H,4,11-13,15H2,1H3,(H,30,34)(H2,29,31,35).
What are the key properties of N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 485.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 22018997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).