N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide

C27H22F6N4O2 — CID 19003159

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
SMILESO=C(Nc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F6N4O2/c28-26(29,30)18-10-16(11-19(13-18)27(31,32)33)14-35-24(38)23(37-25(39)36-20-6-2-1-3-7-20)12-17-15-34-22-9-5-4-8-21(17)22/h1-11,13,15,23,34H,12,14H2,(H,35,38)(H2,36,37,39)
InChIKeyXISGFSMUKGMVKA-UHFFFAOYSA-N
MW548.49 g/mol
LogP6.25
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide (PubChem CID 19003159) has the molecular formula C27H22F6N4O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
PubChem CID19003159
Molecular FormulaC27H22F6N4O2
Molecular Weight548.49 g/mol
Exact Mass548.16
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
SMILESO=C(Nc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F6N4O2/c28-26(29,30)18-10-16(11-19(13-18)27(31,32)33)14-35-24(38)23(37-25(39)36-20-6-2-1-3-7-20)12-17-15-34-22-9-5-4-8-21(17)22/h1-11,13,15,23,34H,12,14H2,(H,35,38)(H2,36,37,39)
InChIKeyXISGFSMUKGMVKA-UHFFFAOYSA-N
XLogP6.25
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)-N-propan-2-ylpropanamide
CID 110286300
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978358
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 101338108
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 10072609
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
CID 10343791
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid
CID 22905854

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide (CID 19003159) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide is O=C(Nc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide?
The InChIKey is XISGFSMUKGMVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O2/c28-26(29,30)18-10-16(11-19(13-18)27(31,32)33)14-35-24(38)23(37-25(39)36-20-6-2-1-3-7-20)12-17-15-34-22-9-5-4-8-21(17)22/h1-11,13,15,23,34H,12,14H2,(H,35,38)(H2,36,37,39).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide has a molecular weight of 548.49 g/mol, XLogP of 6.25, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide is sourced from PubChem (CID 19003159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).