N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide

C28H28F4N4O3 — CID 11226541

IUPACN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1cc(C(F)(F)F)ncn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H28F4N4O3/c1-18(36-26(37)27(2,3)39-25-15-24(28(30,31)32)34-17-35-25)23(21-6-4-5-20(13-21)16-33)14-19-7-9-22(10-8-19)38-12-11-29/h4-10,13,15,17-18,23H,11-12,14H2,1-3H3,(H,36,37)/t18-,23+/m0/s1
InChIKeyNSDRVSPBQRMSPK-FDDCHVKYSA-N
MW544.55 g/mol
LogP5.40
Rot. Bonds11

About N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide (PubChem CID 11226541) has the molecular formula C28H28F4N4O3 and a molecular weight of 544.55 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide
PubChem CID11226541
Molecular FormulaC28H28F4N4O3
Molecular Weight544.55 g/mol
Exact Mass544.21
IUPAC NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1cc(C(F)(F)F)ncn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H28F4N4O3/c1-18(36-26(37)27(2,3)39-25-15-24(28(30,31)32)34-17-35-25)23(21-6-4-5-20(13-21)16-33)14-19-7-9-22(10-8-19)38-12-11-29/h4-10,13,15,17-18,23H,11-12,14H2,1-3H3,(H,36,37)/t18-,23+/m0/s1
InChIKeyNSDRVSPBQRMSPK-FDDCHVKYSA-N
XLogP5.40
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?
The IUPAC name of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide (CID 11226541) is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide.
What is the SMILES notation for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?
The canonical SMILES for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide is C[C@H](NC(=O)C(C)(C)Oc1cc(C(F)(F)F)ncn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?
The InChIKey is NSDRVSPBQRMSPK-FDDCHVKYSA-N. The full InChI is InChI=1S/C28H28F4N4O3/c1-18(36-26(37)27(2,3)39-25-15-24(28(30,31)32)34-17-35-25)23(21-6-4-5-20(13-21)16-33)14-19-7-9-22(10-8-19)38-12-11-29/h4-10,13,15,17-18,23H,11-12,14H2,1-3H3,(H,36,37)/t18-,23+/m0/s1.
What are the key properties of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide?
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide has a molecular weight of 544.55 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]oxypropanamide is sourced from PubChem (CID 11226541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).